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CHEMDIV-ZINC04748058

MMsINC code: MMs00946787

Type: Neutral
Formula: C13H19NO
SMILES:   Oc1ccc(cc1CN1CCCCC1)C
InChI:   InChI=1/C13H19NO/c1-11-5-6-13(15)12(9-11)10-14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.12245  SlogP: 2.95292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134763  Sterimol/B1: 2.41034  Sterimol/B2: 3.42417  Sterimol/B3: 3.67457
  Sterimol/B4: 6.1073  Sterimol/L: 12.4567 
 
 Surface and Volume Properties
  Accessible surface: 435.223  Positive charged surface: 323.427  Negative charged surface: 111.797  Volume: 222.375
  Hydrophobic surface: 393.674  Hydrophilic surface: 41.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00946788
CHEMDIV-ZINC04748058