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ASINEX-ZINC00832229

 MMsINC code: MMs00185726
Type: Neutral
Formula: C26H22N4O
SMILES:   O=C(N\N=C\c1c[nH]nc1-c1ccccc1)C1CC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H22N4O/c31-25(30-28-18-20-17-27-29-24(20)19-10-4-1-5-11-19)23-16-26(23,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,17-18,23H,16H2,(H,27,29)(H,30,31)/b28-18+/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=143.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.489 g/mol  logS: -6.05495  SlogP: 4.533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856253  Sterimol/B1: 3.14178  Sterimol/B2: 3.7191  Sterimol/B3: 4.1025
  Sterimol/B4: 8.30986  Sterimol/L: 17.5624 
 
 Surface and Volume Properties
  Accessible surface: 651.5  Positive charged surface: 397.664  Negative charged surface: 253.835  Volume: 403.875
  Hydrophobic surface: 503.54  Hydrophilic surface: 147.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.