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ENAMINE-ZINC05043213

MMsINC code: MMs01578270

Type: Neutral
Formula: C23H25NO4
SMILES:   O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C23H25NO4/c1-16-12-17(2)14-24(13-16)21(25)15-28-23(27)20-11-7-6-10-19(20)22(26)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -5.06369  SlogP: 3.5789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924661  Sterimol/B1: 3.06691  Sterimol/B2: 4.02117  Sterimol/B3: 5.3967
  Sterimol/B4: 8.46607  Sterimol/L: 15.4756 
 
 Surface and Volume Properties
  Accessible surface: 659.729  Positive charged surface: 416.737  Negative charged surface: 242.992  Volume: 371.25
  Hydrophobic surface: 545.718  Hydrophilic surface: 114.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.