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ENAMINE-ZINC03537437

 MMsINC code: MMs01496872
Type: Neutral
Formula: C23H25N3O3
SMILES:   O=C1N(CC(=O)NC2CCCC2)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25N3O3/c27-20(24-19-13-7-8-14-19)16-26-21(28)23(25-22(26)29,18-11-5-2-6-12-18)15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H,24,27)(H,25,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.76025  SlogP: 3.04667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100839  Sterimol/B1: 2.55368  Sterimol/B2: 3.85221  Sterimol/B3: 3.88015
  Sterimol/B4: 11.6778  Sterimol/L: 15.0331 
 
 Surface and Volume Properties
  Accessible surface: 657.951  Positive charged surface: 406.392  Negative charged surface: 251.559  Volume: 382.5
  Hydrophobic surface: 560.945  Hydrophilic surface: 97.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.