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ASINEX-ZINC01360113

 MMsINC code: MMs00246003
Type: Neutral
Formula: C24H27N3O2
SMILES:   o1nc(nc1C1CCCN(C1)C(=O)c1ccccc1C)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H27N3O2/c1-16(2)18-10-12-19(13-11-18)22-25-23(29-26-22)20-8-6-14-27(15-20)24(28)21-9-5-4-7-17(21)3/h4-5,7,9-13,16,20H,6,8,14-15H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -7.45846  SlogP: 5.18822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338987  Sterimol/B1: 2.44391  Sterimol/B2: 3.65564  Sterimol/B3: 3.69679
  Sterimol/B4: 7.41948  Sterimol/L: 21.4833 
 
 Surface and Volume Properties
  Accessible surface: 691.552  Positive charged surface: 436.428  Negative charged surface: 255.124  Volume: 391.75
  Hydrophobic surface: 582.097  Hydrophilic surface: 109.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.