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CHEMDIV-ZINC04909788

 MMsINC code: MMs00964104
Type: Neutral
Formula: C25H23N3O2
SMILES:   O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C25H23N3O2/c1-17(18-8-4-3-5-9-18)26-25(29)22-16-24(28-23-11-7-6-10-21(22)23)27-19-12-14-20(30-2)15-13-19/h3-17H,1-2H3,(H,26,29)(H,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.134 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: 0.0440984  Sterimol/B1: 2.15626  Sterimol/B2: 5.34989  Sterimol/B3: 6.33314
  Sterimol/B4: 6.42777  Sterimol/L: 19.6327 
 
 Surface and Volume Properties
  Accessible surface: 696.969  Positive charged surface: 421.857  Negative charged surface: 269.933  Volume: 391.625
  Hydrophobic surface: 609.768  Hydrophilic surface: 87.201
 
 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.