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ENAMINE-ZINC02661446

 MMsINC code: MMs01282488
Type: Neutral
Formula: C13H23N2+
SMILES:   [NH+]1(CCCC1Cn1c(ccc1C)C)CC
InChI:   InChI=1/C13H22N2/c1-4-14-9-5-6-13(14)10-15-11(2)7-8-12(15)3/h7-8,13H,4-6,9-10H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.341 g/mol  logS: -1.10198  SlogP: 1.43854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282722  Sterimol/B1: 2.93643  Sterimol/B2: 4.26225  Sterimol/B3: 4.56394
  Sterimol/B4: 5.48127  Sterimol/L: 11.681 
 
 Surface and Volume Properties
  Accessible surface: 428.893  Positive charged surface: 314.938  Negative charged surface: 113.956  Volume: 242.75
  Hydrophobic surface: 391.534  Hydrophilic surface: 37.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01282489
ENAMINE-ZINC02661446