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PUBCHEM-ZINC03684550

 MMsINC code: MMs03041174
Type: Neutral
Formula: C19H23NO
SMILES:   OC12C(CCCC1)C(NCC2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H23NO/c21-19-10-4-3-7-17(19)18(20-12-11-19)16-9-8-14-5-1-2-6-15(14)13-16/h1-2,5-6,8-9,13,17-18,20-21H,3-4,7,10-12H2/t17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -4.49703  SlogP: 3.891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125647  Sterimol/B1: 3.57309  Sterimol/B2: 3.95203  Sterimol/B3: 4.56276
  Sterimol/B4: 5.42182  Sterimol/L: 14.5285 
 
 Surface and Volume Properties
  Accessible surface: 515.177  Positive charged surface: 355.42  Negative charged surface: 150.032  Volume: 293.375
  Hydrophobic surface: 469.303  Hydrophilic surface: 45.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03041175
PUBCHEM-ZINC03684550