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AURORAFEINCHEMIE-ZINC02139012

 MMsINC code: MMs00451374
Type: Neutral
Formula: C14H22N+
SMILES:   [NH2+]1C(CC(c2c(cccc2)C1C)C)(C)C
InChI:   InChI=1/C14H21N/c1-10-9-14(3,4)15-11(2)13-8-6-5-7-12(10)13/h5-8,10-11,15H,9H2,1-4H3/p+1/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.337 g/mol  logS: -2.98348  SlogP: 2.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285876  Sterimol/B1: 2.12187  Sterimol/B2: 2.13475  Sterimol/B3: 5.53419
  Sterimol/B4: 5.9857  Sterimol/L: 11.42 
 
 Surface and Volume Properties
  Accessible surface: 419.671  Positive charged surface: 293.087  Negative charged surface: 126.584  Volume: 234.875
  Hydrophobic surface: 337.515  Hydrophilic surface: 82.156
 
 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


MMs00451375
AURORAFEINCHEMIE-ZINC02139012