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ASINEX-ZINC00867583

 MMsINC code: MMs00200273
Type: Neutral
Formula: C26H24N4O
SMILES:   O=C(N1CCCC1)c1ccc(Nc2nc(c3cc(ccc3n2)C)-c2ccccc2)cc1
InChI:   InChI=1/C26H24N4O/c1-18-9-14-23-22(17-18)24(19-7-3-2-4-8-19)29-26(28-23)27-21-12-10-20(11-13-21)25(31)30-15-5-6-16-30/h2-4,7-14,17H,5-6,15-16H2,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -7.8181  SlogP: 5.58482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01771  Sterimol/B1: 2.3599  Sterimol/B2: 2.39256  Sterimol/B3: 3.49496
  Sterimol/B4: 9.34173  Sterimol/L: 20.4211 
 
 Surface and Volume Properties
  Accessible surface: 706.312  Positive charged surface: 446.36  Negative charged surface: 252.941  Volume: 402.5
  Hydrophobic surface: 615.005  Hydrophilic surface: 91.307
 
 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.