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CHEMBRIDGE-ZINC03877908

 MMsINC code: MMs00755734
Type: Neutral
Formula: C30H28ClN5+2
SMILES:   Clc1ccccc1C([NH+]1CCN(CC1)C=1n2c([nH+]c3c2cccc3)C(C#N)=C(C=1
)C)c1ccccc1
InChI:   InChI=1/C30H26ClN5/c1-21-19-28(36-27-14-8-7-13-26(27)33-30(36)24(21)20-32)34-15-17-35(18-16-34)29(22-9-3-2-4-10-22)23-11-5-6-12-25(23)31/h2-14,19,29H,15-18H2,1H3/p+2/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.042 g/mol  logS: -7.66925  SlogP: 4.30348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165606  Sterimol/B1: 2.22873  Sterimol/B2: 4.61482  Sterimol/B3: 6.44313
  Sterimol/B4: 10.0147  Sterimol/L: 17.71 
 
 Surface and Volume Properties
  Accessible surface: 775.013  Positive charged surface: 449.399  Negative charged surface: 325.614  Volume: 487.625
  Hydrophobic surface: 648.361  Hydrophilic surface: 126.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00755735
CHEMBRIDGE-ZINC03877908


MMs00755736
CHEMBRIDGE-ZINC03877908