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ENAMINE-ZINC04139963

 MMsINC code: MMs01531569
Type: Neutral
Formula: C22H24N2O
SMILES:   Oc1c2ncccc2ccc1C(N1CCC(CC1)C)c1ccccc1
InChI:   InChI=1/C22H24N2O/c1-16-11-14-24(15-12-16)21(18-6-3-2-4-7-18)19-10-9-17-8-5-13-23-20(17)22(19)25/h2-10,13,16,21,25H,11-12,14-15H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.447 g/mol  logS: -4.52019  SlogP: 4.8572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148382  Sterimol/B1: 2.52437  Sterimol/B2: 4.0996  Sterimol/B3: 4.30293
  Sterimol/B4: 9.40649  Sterimol/L: 15.4523 
 
 Surface and Volume Properties
  Accessible surface: 585.399  Positive charged surface: 405.083  Negative charged surface: 174.746  Volume: 340.625
  Hydrophobic surface: 512.837  Hydrophilic surface: 72.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01531570
ENAMINE-ZINC04139963