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PUBCHEM-ZINC04678774

 MMsINC code: MMs03154043
Type: Neutral
Formula: C22H29N3
SMILES:   [nH]1ncc(CNC23CC4CC(C2)CC(C3)C4)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H29N3/c1-14-3-4-19(5-15(14)2)21-20(13-24-25-21)12-23-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,13,16-18,23H,6-12H2,1-2H3,(H,24,25)/t16-,17+,18-,22-

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Potential Energy
Epot(MMFF94)=79.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.495 g/mol  logS: -5.73092  SlogP: 5.01834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137738  Sterimol/B1: 2.11374  Sterimol/B2: 3.06908  Sterimol/B3: 4.68939
  Sterimol/B4: 9.51011  Sterimol/L: 14.5499 
 
 Surface and Volume Properties
  Accessible surface: 590.632  Positive charged surface: 433.741  Negative charged surface: 156.891  Volume: 348.5
  Hydrophobic surface: 515.031  Hydrophilic surface: 75.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03154044
PUBCHEM-ZINC04678774