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PUBCHEM-ZINC06025707

 MMsINC code: MMs03500706
Type: Neutral
Formula: C20H25N3
SMILES:   [nH]1ncc(CNC23CC4CC(C2)CC(C3)C4)c1-c1ccccc1
InChI:   InChI=1/C20H25N3/c1-2-4-17(5-3-1)19-18(13-22-23-19)12-21-20-9-14-6-15(10-20)8-16(7-14)11-20/h1-5,13-16,21H,6-12H2,(H,22,23)/t14-,15+,16-,20-

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Potential Energy
Epot(MMFF94)=65.6902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.441 g/mol  logS: -4.78308  SlogP: 4.4015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150798  Sterimol/B1: 2.56065  Sterimol/B2: 3.68785  Sterimol/B3: 4.09182
  Sterimol/B4: 8.59468  Sterimol/L: 13.0447 
 
 Surface and Volume Properties
  Accessible surface: 537.418  Positive charged surface: 390.569  Negative charged surface: 146.849  Volume: 314.75
  Hydrophobic surface: 463.839  Hydrophilic surface: 73.579
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03500707
PUBCHEM-ZINC06025707