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ENAMINE-ZINC02726134

 MMsINC code: MMs01286639
Type: Neutral
Formula: C25H22N2O3
SMILES:   O=C(C)c1ccc(NC(=O)C2N(Cc3c(C2)cccc3)C(=O)c2ccccc2)cc1
InChI:   InChI=1/C25H22N2O3/c1-17(28)18-11-13-22(14-12-18)26-24(29)23-15-20-9-5-6-10-21(20)16-27(23)25(30)19-7-3-2-4-8-19/h2-14,23H,15-16H2,1H3,(H,26,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -5.68549  SlogP: 4.36137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776908  Sterimol/B1: 3.29101  Sterimol/B2: 4.08629  Sterimol/B3: 5.65407
  Sterimol/B4: 7.58821  Sterimol/L: 18.2467 
 
 Surface and Volume Properties
  Accessible surface: 669.884  Positive charged surface: 373.221  Negative charged surface: 296.663  Volume: 385.75
  Hydrophobic surface: 590.063  Hydrophilic surface: 79.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.