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ACDBLOCKS-ZINC03734643

 MMsINC code: MMs00001595
Type: Neutral
Formula: C14H22N+
SMILES:   [NH2+]1CCCCC1C(CC)c1ccccc1
InChI:   InChI=1/C14H21N/c1-2-13(12-8-4-3-5-9-12)14-10-6-7-11-15-14/h3-5,8-9,13-15H,2,6-7,10-11H2,1H3/p+1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.337 g/mol  logS: -2.6336  SlogP: 2.2961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316853  Sterimol/B1: 2.46277  Sterimol/B2: 3.40832  Sterimol/B3: 4.29478
  Sterimol/B4: 7.64884  Sterimol/L: 11.3311 
 
 Surface and Volume Properties
  Accessible surface: 446.509  Positive charged surface: 334.045  Negative charged surface: 112.465  Volume: 237
  Hydrophobic surface: 404.869  Hydrophilic surface: 41.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00001596
ACDBLOCKS-ZINC03734643