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CHEMBRIDGE-ZINC03877908

 MMsINC code: MMs00755735
Type: Tautomer
Formula: C30H26ClN5
SMILES:   Clc1ccccc1C(N1CCN(CC1)C=1n2c(nc3c2cccc3)C(C#N)=C(C=1)C)c1ccc
cc1
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/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.026 g/mol  logS: -7.71803  SlogP: 6.30148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205043  Sterimol/B1: 1.969  Sterimol/B2: 5.39484  Sterimol/B3: 6.25491
  Sterimol/B4: 10.7997  Sterimol/L: 17.1688 
 
 Surface and Volume Properties
  Accessible surface: 749.561  Positive charged surface: 416.488  Negative charged surface: 333.073  Volume: 473.625
  Hydrophobic surface: 647.961  Hydrophilic surface: 101.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00755734
CHEMBRIDGE-ZINC03877908