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ASINEX-ZINC00182169

 MMsINC code: MMs00086576
Type: Neutral
Formula: C16H19NO
SMILES:   O(C)c1ccc(cc1)CNCc1ccc(cc1)C
InChI:   InChI=1/C16H19NO/c1-13-3-5-14(6-4-13)11-17-12-15-7-9-16(18-2)10-8-15/h3-10,17H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.41758  SlogP: 3.82622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854728  Sterimol/B1: 2.46657  Sterimol/B2: 3.31156  Sterimol/B3: 4.38583
  Sterimol/B4: 5.8504  Sterimol/L: 17.0034 
 
 Surface and Volume Properties
  Accessible surface: 530.258  Positive charged surface: 356.289  Negative charged surface: 173.968  Volume: 262.375
  Hydrophobic surface: 494.843  Hydrophilic surface: 35.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00086577
ASINEX-ZINC00182169