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ASINEX-ZINC01340971

 MMsINC code: MMs00239856
Type: Neutral
Formula: C23H28N4
SMILES:   n12nc(cc1N=C1C(CCC1)=C2N1CC(CC(C1)C)C)-c1cc(ccc1)C
InChI:   InChI=1/C23H28N4/c1-15-6-4-7-18(11-15)21-12-22-24-20-9-5-8-19(20)23(27(22)25-21)26-13-16(2)10-17(3)14-26/h4,6-7,11-12,16-17H,5,8-10,13-14H2,1-3H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.505 g/mol  logS: -5.30672  SlogP: 5.27502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102791  Sterimol/B1: 4.14497  Sterimol/B2: 4.32704  Sterimol/B3: 4.82226
  Sterimol/B4: 6.489  Sterimol/L: 15.9834 
 
 Surface and Volume Properties
  Accessible surface: 631.441  Positive charged surface: 431.784  Negative charged surface: 199.657  Volume: 375.5
  Hydrophobic surface: 561.412  Hydrophilic surface: 70.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.