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ENAMINE-ZINC05494498

 MMsINC code: MMs01617018
Type: Neutral
Formula: C25H23N3O2
SMILES:   OC(C(=O)N\N=C(/Cc1c2c([nH]c1)cccc2)\C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-18(16-19-17-26-23-15-9-8-14-22(19)23)27-28-24(29)25(30,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,17,26,30H,16H2,1H3,(H,28,29)/b27-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.76104  SlogP: 4.45007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113682  Sterimol/B1: 2.73972  Sterimol/B2: 3.29296  Sterimol/B3: 5.8952
  Sterimol/B4: 7.59781  Sterimol/L: 18.5346 
 
 Surface and Volume Properties
  Accessible surface: 694.766  Positive charged surface: 393.433  Negative charged surface: 298.132  Volume: 392.5
  Hydrophobic surface: 585.51  Hydrophilic surface: 109.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.