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ENAMINE-ZINC03456958

 MMsINC code: MMs01454632
Type: Tautomer
Formula: C18H24N2O3
SMILES:   o1cccc1C(N(C)C)CNC(=O)CCOc1cc(ccc1)C
InChI:   InChI=1/C18H24N2O3/c1-14-6-4-7-15(12-14)22-11-9-18(21)19-13-16(20(2)3)17-8-5-10-23-17/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,19,21)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -3.38103  SlogP: 2.87152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333851  Sterimol/B1: 3.66957  Sterimol/B2: 3.68183  Sterimol/B3: 3.90534
  Sterimol/B4: 5.40931  Sterimol/L: 19.8154 
 
 Surface and Volume Properties
  Accessible surface: 618.763  Positive charged surface: 426.997  Negative charged surface: 191.766  Volume: 321.75
  Hydrophobic surface: 568.989  Hydrophilic surface: 49.774
 
 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:


MMs01454631
ENAMINE-ZINC03456958