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ASINEX-ZINC04746391

 MMsINC code: MMs00369112
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(CCC)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C24H22N4O3/c1-2-13-31-18-10-7-17(8-11-18)21-14-22(27-26-21)24(30)28-25-15-20-19-6-4-3-5-16(19)9-12-23(20)29/h3-12,14-15,29H,2,13H2,1H3,(H,26,27)(H,28,30)/b25-15+

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Potential Energy
Epot(MMFF94)=122.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -6.61758  SlogP: 4.4882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00214233  Sterimol/B1: 2.38452  Sterimol/B2: 2.40521  Sterimol/B3: 3.69931
  Sterimol/B4: 6.22291  Sterimol/L: 25.3775 
 
 Surface and Volume Properties
  Accessible surface: 740.227  Positive charged surface: 438.09  Negative charged surface: 291.501  Volume: 397.125
  Hydrophobic surface: 537.696  Hydrophilic surface: 202.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.