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ASINEX-ZINC04240531

 MMsINC code: MMs00321203
Type: Neutral
Formula: C25H27N3O3
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1cccnc1)Cc1ccc(cc1)C
InChI:   InChI=1/C25H27N3O3/c1-18-10-12-19(13-11-18)17-28(25(30)22-9-5-15-31-22)23(20-6-4-14-26-16-20)24(29)27-21-7-2-3-8-21/h4-6,9-16,21,23H,2-3,7-8,17H2,1H3,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.05666  SlogP: 4.78742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325858  Sterimol/B1: 3.06289  Sterimol/B2: 5.06719  Sterimol/B3: 5.06886
  Sterimol/B4: 9.87872  Sterimol/L: 14.4564 
 
 Surface and Volume Properties
  Accessible surface: 680.211  Positive charged surface: 446.99  Negative charged surface: 233.22  Volume: 410.5
  Hydrophobic surface: 623.134  Hydrophilic surface: 57.077
 
 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.