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CHEMBRIDGE-ZINC00692804

 MMsINC code: MMs00640791
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C(c1cc2[nH]c(nc2cc1)-c1ccc(NC(=O)C(CC)C)cc1)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-3-16(2)25(30)26-20-12-9-18(10-13-20)24-27-21-14-11-19(15-22(21)28-24)23(29)17-7-5-4-6-8-17/h4-16H,3H2,1-2H3,(H,26,30)(H,27,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -7.69126  SlogP: 5.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194537  Sterimol/B1: 2.61355  Sterimol/B2: 4.22426  Sterimol/B3: 4.33717
  Sterimol/B4: 7.39446  Sterimol/L: 21.4042 
 
 Surface and Volume Properties
  Accessible surface: 699.797  Positive charged surface: 411.72  Negative charged surface: 288.077  Volume: 389.875
  Hydrophobic surface: 557.436  Hydrophilic surface: 142.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.