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NCID-ZINC01593759

 MMsINC code: MMs02248166
Type: Neutral
Formula: C19H21NO
SMILES:   OC(CC)CNCc1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C19H21NO/c1-2-16(21)12-20-13-19-17-9-5-3-7-14(17)11-15-8-4-6-10-18(15)19/h3-11,16,20-21H,2,12-13H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -5.20758  SlogP: 4.1199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634894  Sterimol/B1: 2.1137  Sterimol/B2: 4.30103  Sterimol/B3: 5.7638
  Sterimol/B4: 6.29709  Sterimol/L: 14.7707 
 
 Surface and Volume Properties
  Accessible surface: 536.989  Positive charged surface: 330.372  Negative charged surface: 187.872  Volume: 294
  Hydrophobic surface: 463.151  Hydrophilic surface: 73.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02248167
NCID-ZINC01593759