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CHEMDIV-ZINC02974707

 MMsINC code: MMs00900231
Type: Neutral
Formula: C23H24N4O
SMILES:   O(CCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C)C
InChI:   InChI=1/C23H24N4O/c1-17-8-6-11-19(14-17)27-15-20(18-9-4-3-5-10-18)21-22(24-12-7-13-28-2)25-16-26-23(21)27/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -6.885  SlogP: 4.84432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427783  Sterimol/B1: 2.40637  Sterimol/B2: 4.88997  Sterimol/B3: 5.99924
  Sterimol/B4: 6.23813  Sterimol/L: 20.0533 
 
 Surface and Volume Properties
  Accessible surface: 682.836  Positive charged surface: 480.054  Negative charged surface: 198.225  Volume: 381
  Hydrophobic surface: 604.651  Hydrophilic surface: 78.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.