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CHEMBLOCK-ZINC00238878

 MMsINC code: MMs00503341
Type: Neutral
Formula: C14H19NO
SMILES:   OC1(CC2N(C(C1)CC2)C)c1ccccc1
InChI:   InChI=1/C14H19NO/c1-15-12-7-8-13(15)10-14(16,9-12)11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13+,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=308.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -2.15855  SlogP: 2.4423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393897  Sterimol/B1: 2.57791  Sterimol/B2: 3.42349  Sterimol/B3: 4.31945
  Sterimol/B4: 5.7764  Sterimol/L: 11.0485 
 
 Surface and Volume Properties
  Accessible surface: 397.005  Positive charged surface: 295.572  Negative charged surface: 101.433  Volume: 219.125
  Hydrophobic surface: 353.154  Hydrophilic surface: 43.851
 
 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


MMs00503342
CHEMBLOCK-ZINC00238878