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ASINEX-ZINC01360213

 MMsINC code: MMs00246032
Type: Neutral
Formula: C24H28N4O2
SMILES:   o1nc(nc1C1CCCN(C1)C(=O)Nc1ccccc1C)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H28N4O2/c1-16(2)18-10-12-19(13-11-18)22-26-23(30-27-22)20-8-6-14-28(15-20)24(29)25-21-9-5-4-7-17(21)3/h4-5,7,9-13,16,20H,6,8,14-15H2,1-3H3,(H,25,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -7.04219  SlogP: 5.57992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384522  Sterimol/B1: 2.44737  Sterimol/B2: 5.08072  Sterimol/B3: 5.12069
  Sterimol/B4: 5.85344  Sterimol/L: 21.4312 
 
 Surface and Volume Properties
  Accessible surface: 715.853  Positive charged surface: 459.023  Negative charged surface: 256.831  Volume: 401.25
  Hydrophobic surface: 604.663  Hydrophilic surface: 111.19
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.