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ASINEX-ZINC04354668

 MMsINC code: MMs00326854
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(c1ccc(NC(=O)C2CCN(CC2)c2nc(ccn2)C)cc1)c1ccccc1
InChI:   InChI=1/C23H24N4O2/c1-17-11-14-24-23(25-17)27-15-12-18(13-16-27)22(28)26-19-7-9-21(10-8-19)29-20-5-3-2-4-6-20/h2-11,14,18H,12-13,15-16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.21828  SlogP: 4.43242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601274  Sterimol/B1: 2.36918  Sterimol/B2: 3.24508  Sterimol/B3: 5.45643
  Sterimol/B4: 6.06803  Sterimol/L: 21.7843 
 
 Surface and Volume Properties
  Accessible surface: 695.126  Positive charged surface: 475.749  Negative charged surface: 219.377  Volume: 380.25
  Hydrophobic surface: 628.967  Hydrophilic surface: 66.159
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.