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ENAMINE-ZINC03376705

 MMsINC code: MMs01404469
Type: Tautomer
Formula: C19H24N2O3
SMILES:   O(CC)c1ccccc1NC(=O)CNC(C)c1ccccc1OC
InChI:   InChI=1/C19H24N2O3/c1-4-24-18-12-8-6-10-16(18)21-19(22)13-20-14(2)15-9-5-7-11-17(15)23-3/h5-12,14,20H,4,13H2,1-3H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -3.87699  SlogP: 3.4787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353525  Sterimol/B1: 1.969  Sterimol/B2: 3.84361  Sterimol/B3: 3.85863
  Sterimol/B4: 8.56114  Sterimol/L: 17.2194 
 
 Surface and Volume Properties
  Accessible surface: 645.719  Positive charged surface: 448.2  Negative charged surface: 197.519  Volume: 334.5
  Hydrophobic surface: 545.769  Hydrophilic surface: 99.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs01404468
ENAMINE-ZINC03376705