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ASINEX-ZINC05005251

 MMsINC code: MMs00433661
Type: Neutral
Formula: C24H20N4O
SMILES:   O=C(N\N=C/c1[nH]c2c(n1)cccc2)C1CC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H20N4O/c29-23(28-25-16-22-26-20-13-7-8-14-21(20)27-22)19-15-24(19,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16,19H,15H2,(H,26,27)(H,28,29)/b25-16-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.451 g/mol  logS: -5.47525  SlogP: 4.0192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584849  Sterimol/B1: 2.4033  Sterimol/B2: 2.8147  Sterimol/B3: 4.65981
  Sterimol/B4: 9.54894  Sterimol/L: 17.0604 
 
 Surface and Volume Properties
  Accessible surface: 662.061  Positive charged surface: 393.41  Negative charged surface: 268.651  Volume: 372.25
  Hydrophobic surface: 547.766  Hydrophilic surface: 114.295
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.