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PUBCHEM-ZINC02534401

 MMsINC code: MMs02896243
Type: Neutral
Formula: C14H19NO
SMILES:   Oc1cc2c(CC3NCCC2(C)C3C)cc1
InChI:   InChI=1/C14H19NO/c1-9-13-7-10-3-4-11(16)8-12(10)14(9,2)5-6-15-13/h3-4,8-9,13,15-16H,5-7H2,1-2H3/t9-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -2.1527  SlogP: 2.20397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262639  Sterimol/B1: 2.76845  Sterimol/B2: 3.89696  Sterimol/B3: 4.90584
  Sterimol/B4: 5.07236  Sterimol/L: 11.2133 
 
 Surface and Volume Properties
  Accessible surface: 404.587  Positive charged surface: 293.56  Negative charged surface: 111.027  Volume: 223.875
  Hydrophobic surface: 293.233  Hydrophilic surface: 111.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02896244
PUBCHEM-ZINC02534401