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CHEMDIV-ZINC04672771

 MMsINC code: MMs00941240
Type: Neutral
Formula: C19H24N2O
SMILES:   O=C(NC1CCCC(C)C1C)c1cc(nc2c1cccc2)C
InChI:   InChI=1/C19H24N2O/c1-12-7-6-10-17(14(12)3)21-19(22)16-11-13(2)20-18-9-5-4-8-15(16)18/h4-5,8-9,11-12,14,17H,6-7,10H2,1-3H3,(H,21,22)/t12-,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -4.62107  SlogP: 4.09772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866691  Sterimol/B1: 2.05075  Sterimol/B2: 3.34177  Sterimol/B3: 4.29886
  Sterimol/B4: 8.86569  Sterimol/L: 15.0851 
 
 Surface and Volume Properties
  Accessible surface: 549.856  Positive charged surface: 358.129  Negative charged surface: 186.684  Volume: 309
  Hydrophobic surface: 472.907  Hydrophilic surface: 76.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.