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CHEMDIV-ZINC02134137

 MMsINC code: MMs00871035
Type: Neutral
Formula: C17H26N+
SMILES:   [NH2+]1Cc2c(cccc2)C(CC12CCCCC2)(C)C
InChI:   InChI=1/C17H25N/c1-16(2)13-17(10-6-3-7-11-17)18-12-14-8-4-5-9-15(14)16/h4-5,8-9,18H,3,6-7,10-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.402 g/mol  logS: -3.98821  SlogP: 3.4006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188027  Sterimol/B1: 2.34138  Sterimol/B2: 3.37112  Sterimol/B3: 4.22255
  Sterimol/B4: 7.40213  Sterimol/L: 13.4519 
 
 Surface and Volume Properties
  Accessible surface: 470.439  Positive charged surface: 347.675  Negative charged surface: 122.764  Volume: 277.125
  Hydrophobic surface: 422.976  Hydrophilic surface: 47.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00871036
CHEMDIV-ZINC02134137