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COMGENEX-ZINC04514766

 MMsINC code: MMs01144161
Type: Neutral
Formula: C18H24N2O3
SMILES:   o1c(ccc1C)CN(CCOC)C(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C18H24N2O3/c1-4-15-6-5-7-16(12-15)19-18(21)20(10-11-22-3)13-17-9-8-14(2)23-17/h5-9,12H,4,10-11,13H2,1-3H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -4.28684  SlogP: 4.09729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172875  Sterimol/B1: 2.41891  Sterimol/B2: 5.05691  Sterimol/B3: 6.50919
  Sterimol/B4: 8.41184  Sterimol/L: 14.0286 
 
 Surface and Volume Properties
  Accessible surface: 624.625  Positive charged surface: 439.336  Negative charged surface: 185.29  Volume: 327
  Hydrophobic surface: 565.042  Hydrophilic surface: 59.583
 
 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: no related molecules available.