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ASINEX-ZINC01907586

 MMsINC code: MMs00259783
Type: Tautomer
Formula: C30H32N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H30N2/c1-5-13-25(14-6-1)29(26-15-7-2-8-16-26)31-21-23-32(24-22-31)30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.6 g/mol  logS: -6.55798  SlogP: 3.54  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113309  Sterimol/B1: 2.39157  Sterimol/B2: 3.56585  Sterimol/B3: 4.18238
  Sterimol/B4: 9.61261  Sterimol/L: 14.566 
 
 Surface and Volume Properties
  Accessible surface: 738.04  Positive charged surface: 463.762  Negative charged surface: 274.279  Volume: 459.25
  Hydrophobic surface: 716.703  Hydrophilic surface: 21.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00259782
ASINEX-ZINC01907586