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IBS-ZINC02339062

 MMsINC code: MMs01836731
Type: Neutral
Formula: C25H26N4O
SMILES:   O(CC)c1ccc(NC=2n3nc(C)c(c3N=C3C=2CCCC3)-c2ccccc2)cc1
InChI:   InChI=1/C25H26N4O/c1-3-30-20-15-13-19(14-16-20)26-24-21-11-7-8-12-22(21)27-25-23(17(2)28-29(24)25)18-9-5-4-6-10-18/h4-6,9-10,13-16,26H,3,7-8,11-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=139.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -6.60542  SlogP: 6.19802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138899  Sterimol/B1: 2.79331  Sterimol/B2: 3.26516  Sterimol/B3: 5.62878
  Sterimol/B4: 9.75091  Sterimol/L: 16.956 
 
 Surface and Volume Properties
  Accessible surface: 708.578  Positive charged surface: 474.834  Negative charged surface: 233.744  Volume: 403.375
  Hydrophobic surface: 644.936  Hydrophilic surface: 63.642
 
 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.