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ENAMINE-ZINC06552819

 MMsINC code: MMs01672631
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1CCCC1CN(C(=O)c1noc(c1)C)CC(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C20H25N3O4/c1-13-6-4-8-17(15(13)3)21-19(24)12-23(11-16-7-5-9-26-16)20(25)18-10-14(2)27-22-18/h4,6,8,10,16H,5,7,9,11-12H2,1-3H3,(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.86352  SlogP: 2.85976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808572  Sterimol/B1: 3.18182  Sterimol/B2: 3.75148  Sterimol/B3: 4.39323
  Sterimol/B4: 9.78049  Sterimol/L: 16.8318 
 
 Surface and Volume Properties
  Accessible surface: 651.707  Positive charged surface: 436.477  Negative charged surface: 215.23  Volume: 358.625
  Hydrophobic surface: 586.304  Hydrophilic surface: 65.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.