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ASINEX-ZINC01363399

 MMsINC code: MMs00247556
Type: Neutral
Formula: C25H29N3O2
SMILES:   o1nc(nc1C1CCCN(C1)C(=O)c1ccc(cc1)C(C)(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C25H29N3O2/c1-17-7-9-18(10-8-17)22-26-23(30-27-22)20-6-5-15-28(16-20)24(29)19-11-13-21(14-12-19)25(2,3)4/h7-14,20H,5-6,15-16H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -7.97368  SlogP: 5.36232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287631  Sterimol/B1: 2.75144  Sterimol/B2: 3.52486  Sterimol/B3: 3.54923
  Sterimol/B4: 5.60058  Sterimol/L: 23.0913 
 
 Surface and Volume Properties
  Accessible surface: 725.684  Positive charged surface: 453.154  Negative charged surface: 272.529  Volume: 408.25
  Hydrophobic surface: 596.061  Hydrophilic surface: 129.623
 
 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.