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CHEMBRIDGE-ZINC02910049

 MMsINC code: MMs00740578
Type: Neutral
Formula: C30H29N5+2
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1CNc1[nH+]c3c(n1Cc1ccc(cc1)C)cccc3)cc
cc2
InChI:   InChI=1/C30H27N5/c1-22-15-17-24(18-16-22)21-35-28-14-8-6-12-26(28)33-30(35)31-19-29-32-25-11-5-7-13-27(25)34(29)20-23-9-3-2-4-10-23/h2-18H,19-21H2,1H3,(H,31,33)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.597 g/mol  logS: -7.97116  SlogP: 6.04052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222164  Sterimol/B1: 2.35801  Sterimol/B2: 4.4836  Sterimol/B3: 5.33484
  Sterimol/B4: 10.0315  Sterimol/L: 17.342 
 
 Surface and Volume Properties
  Accessible surface: 685.426  Positive charged surface: 447.596  Negative charged surface: 237.83  Volume: 473.75
  Hydrophobic surface: 616.045  Hydrophilic surface: 69.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00740579
CHEMBRIDGE-ZINC02910049