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CHEMDIV-ZINC04760754

 MMsINC code: MMs00948318
Type: Neutral
Formula: C23H25N3O2
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H25N3O2/c1-28-21-14-8-7-13-20(21)26-22-18-12-6-5-11-17(18)19(15-24-22)23(27)25-16-9-3-2-4-10-16/h5-8,11-16H,2-4,9-10H2,1H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.60385  SlogP: 5.0495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326455  Sterimol/B1: 2.60722  Sterimol/B2: 4.32806  Sterimol/B3: 5.48406
  Sterimol/B4: 7.17448  Sterimol/L: 18.9644 
 
 Surface and Volume Properties
  Accessible surface: 660.403  Positive charged surface: 463.726  Negative charged surface: 186.688  Volume: 371.5
  Hydrophobic surface: 610.375  Hydrophilic surface: 50.028
 
 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.