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CHEMDIV-ZINC04911747

 MMsINC code: MMs00965021
Type: Neutral
Formula: C25H23N3O2
SMILES:   O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-17(18-10-4-3-5-11-18)26-25(29)20-16-24(27-21-13-7-6-12-19(20)21)28-22-14-8-9-15-23(22)30-2/h3-17H,1-2H3,(H,26,29)(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.19662  SlogP: 5.5735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567237  Sterimol/B1: 2.09901  Sterimol/B2: 5.28693  Sterimol/B3: 6.83543
  Sterimol/B4: 6.92192  Sterimol/L: 17.6898 
 
 Surface and Volume Properties
  Accessible surface: 696.026  Positive charged surface: 420.764  Negative charged surface: 269.693  Volume: 394.25
  Hydrophobic surface: 611.182  Hydrophilic surface: 84.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.