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ASINEX-ZINC02288942

 MMsINC code: MMs00267704
Type: Neutral
Formula: C21H27N3O2
SMILES:   O=C1N(C)C(=NC2=C1C1(CCCCC1)Cc1c2cccc1)NCCCO
InChI:   InChI=1/C21H27N3O2/c1-24-19(26)17-18(23-20(24)22-12-7-13-25)16-9-4-3-8-15(16)14-21(17)10-5-2-6-11-21/h3-4,8-9,25H,2,5-7,10-14H2,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -5.33065  SlogP: 2.70427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05268  Sterimol/B1: 2.15751  Sterimol/B2: 3.36971  Sterimol/B3: 3.95903
  Sterimol/B4: 10.266  Sterimol/L: 17.363 
 
 Surface and Volume Properties
  Accessible surface: 609.115  Positive charged surface: 463.719  Negative charged surface: 145.395  Volume: 348.25
  Hydrophobic surface: 514.749  Hydrophilic surface: 94.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.