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PUBCHEM-ZINC03755770

MMsINC code: MMs03070925

Type: Neutral
Formula: C13H18N2O2
SMILES:   OC(=O)C1N(CCCC1)Cc1ncccc1C
InChI:   InChI=1/C13H18N2O2/c1-10-5-4-7-14-11(10)9-15-8-3-2-6-12(15)13(16)17/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.3315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.06157  SlogP: 2.09552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1441  Sterimol/B1: 2.39258  Sterimol/B2: 3.07153  Sterimol/B3: 4.42912
  Sterimol/B4: 6.6776  Sterimol/L: 12.0775 
 
 Surface and Volume Properties
  Accessible surface: 445.345  Positive charged surface: 327.305  Negative charged surface: 118.04  Volume: 232
  Hydrophobic surface: 363.569  Hydrophilic surface: 81.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.