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ENAMINE-ZINC03606500

 MMsINC code: MMs01522628
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(CC(=O)NC(CCc1ccccc1)C)c1ccccc1C(=O)Nc1ccccc1
InChI:   InChI=1/C25H26N2O3/c1-19(16-17-20-10-4-2-5-11-20)26-24(28)18-30-23-15-9-8-14-22(23)25(29)27-21-12-6-3-7-13-21/h2-15,19H,16-18H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.93617  SlogP: 4.45517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498731  Sterimol/B1: 2.17171  Sterimol/B2: 4.31929  Sterimol/B3: 6.28758
  Sterimol/B4: 8.64814  Sterimol/L: 21.3675 
 
 Surface and Volume Properties
  Accessible surface: 751.941  Positive charged surface: 450.251  Negative charged surface: 301.691  Volume: 406.375
  Hydrophobic surface: 662.796  Hydrophilic surface: 89.145
 
 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.