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ENAMINE-ZINC05934672

 MMsINC code: MMs01645523
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(Cc1ccccc1)c1ccc(NC(C(=O)Nc2ccc(NC(=O)C)cc2)C)cc1
InChI:   InChI=1/C24H25N3O3/c1-17(24(29)27-22-10-8-21(9-11-22)26-18(2)28)25-20-12-14-23(15-13-20)30-16-19-6-4-3-5-7-19/h3-15,17,25H,16H2,1-2H3,(H,26,28)(H,27,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.53271  SlogP: 4.9295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237392  Sterimol/B1: 2.11666  Sterimol/B2: 3.34806  Sterimol/B3: 4.13031
  Sterimol/B4: 6.01628  Sterimol/L: 25.7437 
 
 Surface and Volume Properties
  Accessible surface: 742.251  Positive charged surface: 438.967  Negative charged surface: 303.284  Volume: 399.25
  Hydrophobic surface: 613.846  Hydrophilic surface: 128.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.