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CHEMDIV-ZINC04901009

 MMsINC code: MMs00962078
Type: Neutral
Formula: C23H23N5O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)NCc1ncccc1
InChI:   InChI=1/C23H23N5O2/c1-30-19-9-7-17(8-10-19)16-28-21(27-20-6-4-14-25-23(20)28)11-12-22(29)26-15-18-5-2-3-13-24-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -4.07981  SlogP: 3.66497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671689  Sterimol/B1: 2.18811  Sterimol/B2: 2.87537  Sterimol/B3: 5.08256
  Sterimol/B4: 12.0357  Sterimol/L: 18.3201 
 
 Surface and Volume Properties
  Accessible surface: 712.043  Positive charged surface: 498.057  Negative charged surface: 213.986  Volume: 391.5
  Hydrophobic surface: 603.594  Hydrophilic surface: 108.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.