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ACDBLOCKS-ZINC03734989

 MMsINC code: MMs00001715
Type: Neutral
Formula: C14H22N+
SMILES:   [NH2+]1CCCCCC1Cc1cc(ccc1)C
InChI:   InChI=1/C14H21N/c1-12-6-5-7-13(10-12)11-14-8-3-2-4-9-15-14/h5-7,10,14-15H,2-4,8-9,11H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.337 g/mol  logS: -2.5923  SlogP: 2.04349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177339  Sterimol/B1: 2.28545  Sterimol/B2: 4.00376  Sterimol/B3: 4.05543
  Sterimol/B4: 6.35299  Sterimol/L: 12.513 
 
 Surface and Volume Properties
  Accessible surface: 453.701  Positive charged surface: 343.494  Negative charged surface: 110.207  Volume: 235.625
  Hydrophobic surface: 429.259  Hydrophilic surface: 24.442
 
 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


MMs00001716
ACDBLOCKS-ZINC03734989