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CHEMDIV-ZINC01447638

 MMsINC code: MMs00865921
Type: Neutral
Formula: C25H26N4O
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3N2CC(CCC2)C)-c2ccccc2)cc1
InChI:   InChI=1/C25H26N4O/c1-18-7-6-14-28(15-18)24-23-22(19-8-4-3-5-9-19)16-29(25(23)27-17-26-24)20-10-12-21(30-2)13-11-20/h3-5,8-13,16-18H,6-7,14-15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -7.20392  SlogP: 5.3324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751012  Sterimol/B1: 2.45962  Sterimol/B2: 3.97589  Sterimol/B3: 6.02081
  Sterimol/B4: 7.89929  Sterimol/L: 18.8339 
 
 Surface and Volume Properties
  Accessible surface: 666.357  Positive charged surface: 469.239  Negative charged surface: 193.766  Volume: 402.875
  Hydrophobic surface: 573.504  Hydrophilic surface: 92.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.