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ASINEX-ZINC04413586

 MMsINC code: MMs00334356
Type: Neutral
Formula: C15H18N2O
SMILES:   O(CC)c1ccc(cc1)CNCc1ccncc1
InChI:   InChI=1/C15H18N2O/c1-2-18-15-5-3-13(4-6-15)11-17-12-14-7-9-16-10-8-14/h3-10,17H,2,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -2.01273  SlogP: 3.3029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795492  Sterimol/B1: 3.40584  Sterimol/B2: 3.62749  Sterimol/B3: 4.4566
  Sterimol/B4: 5.00456  Sterimol/L: 16.2568 
 
 Surface and Volume Properties
  Accessible surface: 525.502  Positive charged surface: 378.62  Negative charged surface: 146.882  Volume: 258.625
  Hydrophobic surface: 454.565  Hydrophilic surface: 70.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs00334357
ASINEX-ZINC04413586