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ENAMINE-ZINC04170475

 MMsINC code: MMs01532389
Type: Neutral
Formula: C25H21N3O3
SMILES:   o1cccc1C1N(N=C(C1)C1=C(c2cc(ccc2NC1=O)C)c1ccccc1)C(=O)C
InChI:   InChI=1/C25H21N3O3/c1-15-10-11-19-18(13-15)23(17-7-4-3-5-8-17)24(25(30)26-19)20-14-21(22-9-6-12-31-22)28(27-20)16(2)29/h3-13,21H,14H2,1-2H3,(H,26,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.6384  SlogP: 4.60431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117461  Sterimol/B1: 4.04318  Sterimol/B2: 5.21529  Sterimol/B3: 5.46441
  Sterimol/B4: 6.34117  Sterimol/L: 17.4567 
 
 Surface and Volume Properties
  Accessible surface: 673.98  Positive charged surface: 391.119  Negative charged surface: 282.861  Volume: 392.125
  Hydrophobic surface: 571.43  Hydrophilic surface: 102.55
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.