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CHEMDIV-ZINC04040285

 MMsINC code: MMs00924038
Type: Neutral
Formula: C16H21N2+
SMILES:   [nH+]1c2c(CCC2)c(NCC(C)C)c2c1cccc2
InChI:   InChI=1/C16H20N2/c1-11(2)10-17-16-12-6-3-4-8-14(12)18-15-9-5-7-13(15)16/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.358 g/mol  logS: -3.04983  SlogP: 3.21044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071259  Sterimol/B1: 2.48067  Sterimol/B2: 4.23082  Sterimol/B3: 5.87369
  Sterimol/B4: 6.14488  Sterimol/L: 13.1198 
 
 Surface and Volume Properties
  Accessible surface: 496.55  Positive charged surface: 353.619  Negative charged surface: 137.562  Volume: 262.875
  Hydrophobic surface: 422.169  Hydrophilic surface: 74.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00924039
CHEMDIV-ZINC04040285