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ENAMINE-ZINC02630215

 MMsINC code: MMs01261675
Type: Neutral
Formula: C20H24N2O
SMILES:   Oc1cc2CCCc2cc1CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C20H24N2O/c23-20-14-17-6-4-5-16(17)13-18(20)15-21-9-11-22(12-10-21)19-7-2-1-3-8-19/h1-3,7-8,13-14,23H,4-6,9-12,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -4.12599  SlogP: 3.46944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843343  Sterimol/B1: 3.24071  Sterimol/B2: 3.32547  Sterimol/B3: 4.42234
  Sterimol/B4: 6.06866  Sterimol/L: 17.1944 
 
 Surface and Volume Properties
  Accessible surface: 577.13  Positive charged surface: 410.624  Negative charged surface: 166.506  Volume: 318.875
  Hydrophobic surface: 521.927  Hydrophilic surface: 55.203
 
 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


MMs01261676
ENAMINE-ZINC02630215