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ASINEX-ZINC04700732

 MMsINC code: MMs00361783
Type: Neutral
Formula: C27H31N3O
SMILES:   O=C(N1CCN(CC1)C1CCN(CC1)Cc1ccccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C27H31N3O/c31-27(26-12-6-10-23-9-4-5-11-25(23)26)30-19-17-29(18-20-30)24-13-15-28(16-14-24)21-22-7-2-1-3-8-22/h1-12,24H,13-21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.565 g/mol  logS: -5.5678  SlogP: 4.5286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128102  Sterimol/B1: 2.54255  Sterimol/B2: 4.18504  Sterimol/B3: 4.95832
  Sterimol/B4: 9.12898  Sterimol/L: 15.5928 
 
 Surface and Volume Properties
  Accessible surface: 717.214  Positive charged surface: 479.112  Negative charged surface: 228.976  Volume: 425.625
  Hydrophobic surface: 683.408  Hydrophilic surface: 33.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs00361784
ASINEX-ZINC04700732