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PUBCHEM-ZINC03171731

 MMsINC code: MMs03004739
Type: Ionized
Formula: C10H18N+
SMILES:   [NH3+]C1CC(CC=C1C)C(C)=C
InChI:   InChI=1/C10H17N/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-10H,1,5-6,11H2,2-3H3/p+1/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.95391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -1.53627  SlogP: 1.5293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163187  Sterimol/B1: 3.15695  Sterimol/B2: 3.44117  Sterimol/B3: 3.65037
  Sterimol/B4: 4.95484  Sterimol/L: 11.2333 
 
 Surface and Volume Properties
  Accessible surface: 379.378  Positive charged surface: 279.57  Negative charged surface: 99.8079  Volume: 180.875
  Hydrophobic surface: 269.967  Hydrophilic surface: 109.411
 
 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:


MMs03004738
PUBCHEM-ZINC03171731