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ASINEX-ZINC04161199

 MMsINC code: MMs00312436
Type: Neutral
Formula: C22H26N6O3
SMILES:   o1cccc1CN(C(=O)Cn1nc(nn1)-c1ccc(cc1)C)CC(=O)NC1CCCC1
InChI:   InChI=1/C22H26N6O3/c1-16-8-10-17(11-9-16)22-24-26-28(25-22)15-21(30)27(13-19-7-4-12-31-19)14-20(29)23-18-5-2-3-6-18/h4,7-12,18H,2-3,5-6,13-15H2,1H3,(H,23,29)

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Potential Energy
Epot(MMFF94)=82.1037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.489 g/mol  logS: -5.10359  SlogP: 2.86192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416231  Sterimol/B1: 3.17601  Sterimol/B2: 3.72271  Sterimol/B3: 3.85176
  Sterimol/B4: 10.9903  Sterimol/L: 19.2428 
 
 Surface and Volume Properties
  Accessible surface: 753.054  Positive charged surface: 450.265  Negative charged surface: 302.79  Volume: 407.375
  Hydrophobic surface: 616.132  Hydrophilic surface: 136.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.