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IBS-ZINC05322066

 MMsINC code: MMs01938503
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)CCCN2C=Nc3c(cccc3)C2=O)cc1
InChI:   InChI=1/C25H23N3O3/c29-24(11-6-16-28-18-26-23-10-5-4-9-22(23)25(28)30)27-20-12-14-21(15-13-20)31-17-19-7-2-1-3-8-19/h1-5,7-10,12-15,18H,6,11,16-17H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.88014  SlogP: 5.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307602  Sterimol/B1: 2.69073  Sterimol/B2: 3.72563  Sterimol/B3: 3.97757
  Sterimol/B4: 6.77496  Sterimol/L: 23.756 
 
 Surface and Volume Properties
  Accessible surface: 740.498  Positive charged surface: 452.618  Negative charged surface: 287.88  Volume: 401.875
  Hydrophobic surface: 624.91  Hydrophilic surface: 115.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.