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PUBCHEM-ZINC06025294

 MMsINC code: MMs03500302
Type: Neutral
Formula: C17H21N3
SMILES:   [nH]1ncc(CN(CC=C)CC=C)c1-c1ccc(cc1)C
InChI:   InChI=1/C17H21N3/c1-4-10-20(11-5-2)13-16-12-18-19-17(16)15-8-6-14(3)7-9-15/h4-9,12H,1-2,10-11,13H2,3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=62.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -3.55393  SlogP: 3.82552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132235  Sterimol/B1: 3.50035  Sterimol/B2: 3.58614  Sterimol/B3: 4.52769
  Sterimol/B4: 7.28503  Sterimol/L: 14.5177 
 
 Surface and Volume Properties
  Accessible surface: 522.383  Positive charged surface: 341.08  Negative charged surface: 181.303  Volume: 290.375
  Hydrophobic surface: 360.544  Hydrophilic surface: 161.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03500303
PUBCHEM-ZINC06025294