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ASINEX-ZINC06658731

MMsINC code: MMs00441812

Type: Neutral
Formula: C13H17NO2
SMILES:   OC(=O)C1N(Cc2c(C1)cccc2)CCC
InChI:   InChI=1/C13H17NO2/c1-2-7-14-9-11-6-4-3-5-10(11)8-12(14)13(15)16/h3-6,12H,2,7-9H2,1H3,(H,15,16)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -1.96502  SlogP: 2.17427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066962  Sterimol/B1: 2.84933  Sterimol/B2: 2.89907  Sterimol/B3: 3.27505
  Sterimol/B4: 6.90343  Sterimol/L: 13.032 
 
 Surface and Volume Properties
  Accessible surface: 436.204  Positive charged surface: 286.711  Negative charged surface: 149.492  Volume: 222.125
  Hydrophobic surface: 327.435  Hydrophilic surface: 108.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.