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ASINEX-ZINC04092692

 MMsINC code: MMs00302647
Type: Neutral
Formula: C24H22N4O3
SMILES:   O=C1N(c2c(cccc2)C(=O)N2C1CCC2)CC(=O)Nc1ccccc1-n1cccc1
InChI:   InChI=1/C24H22N4O3/c29-22(25-18-9-2-4-11-20(18)26-13-5-6-14-26)16-28-19-10-3-1-8-17(19)23(30)27-15-7-12-21(27)24(28)31/h1-6,8-11,13-14,21H,7,12,15-16H2,(H,25,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.37986  SlogP: 3.0672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116736  Sterimol/B1: 2.47127  Sterimol/B2: 2.87205  Sterimol/B3: 5.50003
  Sterimol/B4: 9.17646  Sterimol/L: 15.8519 
 
 Surface and Volume Properties
  Accessible surface: 670.227  Positive charged surface: 391.123  Negative charged surface: 279.104  Volume: 387
  Hydrophobic surface: 562.11  Hydrophilic surface: 108.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.