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NCID-ZINC01566231

 MMsINC code: MMs02227598
Type: Neutral
Formula: C14H19NO
SMILES:   Oc1cc2c(CC3CC2(CN(C3)C)C)cc1
InChI:   InChI=1/C14H19NO/c1-14-7-10(8-15(2)9-14)5-11-3-4-12(16)6-13(11)14/h3-4,6,10,16H,5,7-9H2,1-2H3/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -1.64299  SlogP: 2.15767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.469673  Sterimol/B1: 2.08209  Sterimol/B2: 2.92458  Sterimol/B3: 5.85074
  Sterimol/B4: 6.87013  Sterimol/L: 10.6906 
 
 Surface and Volume Properties
  Accessible surface: 419.165  Positive charged surface: 328.405  Negative charged surface: 90.7598  Volume: 224.625
  Hydrophobic surface: 351.191  Hydrophilic surface: 67.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02227599
NCID-ZINC01566231