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CHEMBRIDGE-ZINC04914479

 MMsINC code: MMs00811192
Type: Neutral
Formula: C19H25NO
SMILES:   O(CCN1CC(CC(C1)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H25NO/c1-15-11-16(2)14-20(13-15)9-10-21-19-8-7-17-5-3-4-6-18(17)12-19/h3-8,12,15-16H,9-11,13-14H2,1-2H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -4.36872  SlogP: 4.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118422  Sterimol/B1: 2.13317  Sterimol/B2: 4.35685  Sterimol/B3: 4.64155
  Sterimol/B4: 6.61272  Sterimol/L: 15.827 
 
 Surface and Volume Properties
  Accessible surface: 561.894  Positive charged surface: 388.62  Negative charged surface: 162.448  Volume: 306.25
  Hydrophobic surface: 520.86  Hydrophilic surface: 41.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00811193
CHEMBRIDGE-ZINC04914479