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CHEMBRIDGE-ZINC04914482

 MMsINC code: MMs00811194
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7849 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: 0.094734  Sterimol/B1: 2.70659  Sterimol/B2: 2.8323  Sterimol/B3: 5.27388
  Sterimol/B4: 5.58217  Sterimol/L: 16.656 
 
 Surface and Volume Properties
  Accessible surface: 560.938  Positive charged surface: 383.737  Negative charged surface: 165.266  Volume: 307.125
  Hydrophobic surface: 520.716  Hydrophilic surface: 40.222
 
 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


MMs00811195
CHEMBRIDGE-ZINC04914482