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NCID-ZINC01613668

 MMsINC code: MMs02263756
Type: Tautomer
Formula: C14H18N2
SMILES:   n1ccc2c(c(ccc2)CNCCC)c1C
InChI:   InChI=1/C14H18N2/c1-3-8-15-10-13-6-4-5-12-7-9-16-11(2)14(12)13/h4-7,9,15H,3,8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.58749  SlogP: 3.30922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249894  Sterimol/B1: 2.52567  Sterimol/B2: 2.73987  Sterimol/B3: 4.69546
  Sterimol/B4: 5.40736  Sterimol/L: 14.6591 
 
 Surface and Volume Properties
  Accessible surface: 456.779  Positive charged surface: 313.21  Negative charged surface: 133.211  Volume: 232
  Hydrophobic surface: 408.536  Hydrophilic surface: 48.243
 
 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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Parent related molecule:


MMs02263755
NCID-ZINC01613668