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NCID-ZINC01733077

 MMsINC code: MMs02355635
Type: Neutral
Formula: C11H20N+
SMILES:   [NH3+]CC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C11H19N/c12-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6,12H2/p+1/t7-,8+,9-,10+,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -3.28868  SlogP: 1.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392777  Sterimol/B1: 3.23064  Sterimol/B2: 3.9148  Sterimol/B3: 4.03396
  Sterimol/B4: 4.63409  Sterimol/L: 10.2134 
 
 Surface and Volume Properties
  Accessible surface: 359.284  Positive charged surface: 320.469  Negative charged surface: 38.8148  Volume: 185
  Hydrophobic surface: 288.213  Hydrophilic surface: 71.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02355636
NCID-ZINC01733077