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ACDBLOCKS-ZINC02582660

 MMsINC code: MMs00001086
Type: Neutral
Formula: C13H20N+
SMILES:   [NH2+]1CCCCCC1c1ccccc1C
InChI:   InChI=1/C13H19N/c1-11-7-4-5-8-12(11)13-9-3-2-6-10-14-13/h4-5,7-8,13-14H,2-3,6,9-10H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -2.53083  SlogP: 2.26902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174391  Sterimol/B1: 2.06686  Sterimol/B2: 3.55266  Sterimol/B3: 4.26953
  Sterimol/B4: 6.70259  Sterimol/L: 12.2602 
 
 Surface and Volume Properties
  Accessible surface: 421.779  Positive charged surface: 309.296  Negative charged surface: 112.484  Volume: 219.875
  Hydrophobic surface: 393.269  Hydrophilic surface: 28.51
 
 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


MMs00001087
ACDBLOCKS-ZINC02582660