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CHEMDIV-ZINC02715262

 MMsINC code: MMs00885484
Type: Neutral
Formula: C25H26N4O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NC2CCCC2)-c2ccccc2)cc1
InChI:   InChI=1/C25H26N4O/c1-2-30-21-14-12-20(13-15-21)29-16-22(18-8-4-3-5-9-18)23-24(26-17-27-25(23)29)28-19-10-6-7-11-19/h3-5,8-9,12-17,19H,2,6-7,10-11H2,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -7.40018  SlogP: 5.8407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433453  Sterimol/B1: 3.28335  Sterimol/B2: 3.74405  Sterimol/B3: 4.85266
  Sterimol/B4: 6.60789  Sterimol/L: 19.7073 
 
 Surface and Volume Properties
  Accessible surface: 696.39  Positive charged surface: 475.309  Negative charged surface: 216.425  Volume: 402.5
  Hydrophobic surface: 606.943  Hydrophilic surface: 89.447
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.