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NCID-ZINC01756923

 MMsINC code: MMs02365137
Type: Neutral
Formula: C18H23NO
SMILES:   OC(CCC)CNCc1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C18H23NO/c1-2-4-16(20)12-19-11-15-10-9-14-8-7-13-5-3-6-17(15)18(13)14/h3,5-6,9-10,16,19-20H,2,4,7-8,11-12H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -4.69072  SlogP: 3.45534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510834  Sterimol/B1: 2.95163  Sterimol/B2: 3.97424  Sterimol/B3: 4.41003
  Sterimol/B4: 5.33614  Sterimol/L: 17.03 
 
 Surface and Volume Properties
  Accessible surface: 547.241  Positive charged surface: 382.678  Negative charged surface: 154.784  Volume: 288
  Hydrophobic surface: 468.903  Hydrophilic surface: 78.338
 
 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


MMs02365138
NCID-ZINC01756923