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ENAMINE-ZINC03888712

 MMsINC code: MMs01529761
Type: Neutral
Formula: C13H19N2+
SMILES:   [NH3+]CCCn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C13H18N2/c1-10-11(2)15(9-5-8-14)13-7-4-3-6-12(10)13/h3-4,6-7H,5,8-9,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -1.91139  SlogP: 2.15654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827283  Sterimol/B1: 2.43082  Sterimol/B2: 3.04069  Sterimol/B3: 3.66513
  Sterimol/B4: 7.66395  Sterimol/L: 12.4829 
 
 Surface and Volume Properties
  Accessible surface: 448.65  Positive charged surface: 320.082  Negative charged surface: 123.204  Volume: 227.625
  Hydrophobic surface: 361.716  Hydrophilic surface: 86.934
 
 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


MMs01529762
ENAMINE-ZINC03888712