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CHEMDIV-ZINC04910599

 MMsINC code: MMs00964414
Type: Neutral
Formula: C23H25N3O2
SMILES:   O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NC2CCCC2)cc1
InChI:   InChI=1/C23H25N3O2/c1-2-28-18-13-11-17(12-14-18)24-22-15-20(19-9-5-6-10-21(19)26-22)23(27)25-16-7-3-4-8-16/h5-6,9-16H,2-4,7-8H2,1H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.38464  SlogP: 5.0495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255428  Sterimol/B1: 3.22599  Sterimol/B2: 3.67465  Sterimol/B3: 4.07508
  Sterimol/B4: 8.31382  Sterimol/L: 20.1009 
 
 Surface and Volume Properties
  Accessible surface: 684  Positive charged surface: 451.272  Negative charged surface: 227.321  Volume: 376.625
  Hydrophobic surface: 589.753  Hydrophilic surface: 94.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.