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ASINEX-ZINC04910348

 MMsINC code: MMs00403482
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CCCn1c2c(nc1C1CC(=O)N(C1)CC=C)cccc2)c1cccc(C)c1C
InChI:   InChI=1/C25H29N3O2/c1-4-13-27-17-20(16-24(27)29)25-26-21-10-5-6-11-22(21)28(25)14-8-15-30-23-12-7-9-18(2)19(23)3/h4-7,9-12,20H,1,8,13-17H2,2-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -4.71445  SlogP: 4.89054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821729  Sterimol/B1: 3.06751  Sterimol/B2: 4.50619  Sterimol/B3: 5.69236
  Sterimol/B4: 9.04183  Sterimol/L: 19.8488 
 
 Surface and Volume Properties
  Accessible surface: 744.537  Positive charged surface: 471.776  Negative charged surface: 272.76  Volume: 414.625
  Hydrophobic surface: 630.462  Hydrophilic surface: 114.075
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.