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PUBCHEM-ZINC01996491

 MMsINC code: MMs02839483
Type: Ionized
Formula: C10H20N+
SMILES:   [NH+](C(CC1CCC=C1)C)(C)C
InChI:   InChI=1/C10H19N/c1-9(11(2)3)8-10-6-4-5-7-10/h4,6,9-10H,5,7-8H2,1-3H3/p+1/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -1.11475  SlogP: 0.8757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138905  Sterimol/B1: 2.06617  Sterimol/B2: 2.95332  Sterimol/B3: 4.14669
  Sterimol/B4: 5.67468  Sterimol/L: 11.9701 
 
 Surface and Volume Properties
  Accessible surface: 391.257  Positive charged surface: 326.286  Negative charged surface: 64.971  Volume: 190.875
  Hydrophobic surface: 294.179  Hydrophilic surface: 97.078
 
 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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Parent related molecule:


MMs02839482
PUBCHEM-ZINC01996491