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ENAMINE-ZINC06948572

 MMsINC code: MMs01716655
Type: Tautomer
Formula: C19H24N2O3
SMILES:   o1cccc1C(N1CCCC1)CNC(=O)COc1cc(ccc1)C
InChI:   InChI=1/C19H24N2O3/c1-15-6-4-7-16(12-15)24-14-19(22)20-13-17(18-8-5-11-23-18)21-9-2-3-10-21/h4-8,11-12,17H,2-3,9-10,13-14H2,1H3,(H,20,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -4.05149  SlogP: 3.01562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371056  Sterimol/B1: 2.49371  Sterimol/B2: 3.6034  Sterimol/B3: 4.42042
  Sterimol/B4: 6.40729  Sterimol/L: 18.5263 
 
 Surface and Volume Properties
  Accessible surface: 632.246  Positive charged surface: 404.481  Negative charged surface: 227.765  Volume: 330.625
  Hydrophobic surface: 575.604  Hydrophilic surface: 56.642
 
 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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Parent related molecule:


MMs01716654
ENAMINE-ZINC06948572