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NCID-ZINC01731214

 MMsINC code: MMs02354120
Type: Neutral
Formula: C14H22N+
SMILES:   [NH3+]C(C(C)c1ccccc1)CC=C(C)C
InChI:   InChI=1/C14H21N/c1-11(2)9-10-14(15)12(3)13-7-5-4-6-8-13/h4-9,12,14H,10,15H2,1-3H3/p+1/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.337 g/mol  logS: -2.64105  SlogP: 2.7569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136107  Sterimol/B1: 2.00242  Sterimol/B2: 2.32003  Sterimol/B3: 4.41717
  Sterimol/B4: 7.0072  Sterimol/L: 13.7286 
 
 Surface and Volume Properties
  Accessible surface: 470.4  Positive charged surface: 321.334  Negative charged surface: 149.067  Volume: 244.125
  Hydrophobic surface: 399.691  Hydrophilic surface: 70.709
 
 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


MMs02354121
NCID-ZINC01731214