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ASINEX-ZINC01330423

 MMsINC code: MMs00237245
Type: Neutral
Formula: C24H22N4O3
SMILES:   o1cccc1CNc1n2C=C(C=Cc2nc1C1=Cc2cc(OCC)ccc2NC1=O)C
InChI:   InChI=1/C24H22N4O3/c1-3-30-17-7-8-20-16(11-17)12-19(24(29)26-20)22-23(25-13-18-5-4-10-31-18)28-14-15(2)6-9-21(28)27-22/h4-12,14,25H,3,13H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.39817  SlogP: 5.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174596  Sterimol/B1: 3.27281  Sterimol/B2: 3.278  Sterimol/B3: 5.60086
  Sterimol/B4: 7.74978  Sterimol/L: 19.4476 
 
 Surface and Volume Properties
  Accessible surface: 707.513  Positive charged surface: 415.282  Negative charged surface: 292.231  Volume: 388.625
  Hydrophobic surface: 580.24  Hydrophilic surface: 127.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.