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ASINEX-ZINC06139972

 MMsINC code: MMs00441647
Type: Neutral
Formula: C21H25NO2
SMILES:   O=C1CCCC(=O)C1C1=NC2(CCCCCC2)Cc2c1cccc2
InChI:   InChI=1/C21H25NO2/c23-17-10-7-11-18(24)19(17)20-16-9-4-3-8-15(16)14-21(22-20)12-5-1-2-6-13-21/h3-4,8-9,19H,1-2,5-7,10-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.48842  SlogP: 4.06307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197804  Sterimol/B1: 2.52661  Sterimol/B2: 3.89985  Sterimol/B3: 4.29724
  Sterimol/B4: 8.7682  Sterimol/L: 12.6152 
 
 Surface and Volume Properties
  Accessible surface: 529.676  Positive charged surface: 361.033  Negative charged surface: 168.643  Volume: 322.5
  Hydrophobic surface: 480.445  Hydrophilic surface: 49.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00441648
ASINEX-ZINC06139972