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CHEMDIV-ZINC06807075

 MMsINC code: MMs01034551
Type: Neutral
Formula: C23H26N4O3
SMILES:   O(C(=O)C1CCCN(C1)C(=O)c1c(nn(c1-n1cccc1)-c1ccccc1)C)CC
InChI:   InChI=1/C23H26N4O3/c1-3-30-23(29)18-10-9-15-26(16-18)22(28)20-17(2)24-27(19-11-5-4-6-12-19)21(20)25-13-7-8-14-25/h4-8,11-14,18H,3,9-10,15-16H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=88.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -3.40891  SlogP: 3.38672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935928  Sterimol/B1: 3.11668  Sterimol/B2: 4.5883  Sterimol/B3: 5.54609
  Sterimol/B4: 6.95006  Sterimol/L: 19.4457 
 
 Surface and Volume Properties
  Accessible surface: 689.721  Positive charged surface: 438.782  Negative charged surface: 250.938  Volume: 398.125
  Hydrophobic surface: 585.127  Hydrophilic surface: 104.594
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.