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ENAMINE-ZINC03520276

 MMsINC code: MMs01488408
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)NCCc1ccccc1
InChI:   InChI=1/C23H25N3O3/c1-17-22(18(2)26(25-17)15-20-11-7-4-8-12-20)23(28)29-16-21(27)24-14-13-19-9-5-3-6-10-19/h3-12H,13-16H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.49328  SlogP: 3.33031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343803  Sterimol/B1: 2.19483  Sterimol/B2: 3.92286  Sterimol/B3: 4.10064
  Sterimol/B4: 7.62623  Sterimol/L: 22.8636 
 
 Surface and Volume Properties
  Accessible surface: 734.497  Positive charged surface: 446.674  Negative charged surface: 287.822  Volume: 391.375
  Hydrophobic surface: 622.435  Hydrophilic surface: 112.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.