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NCID-ZINC05064257

 MMsINC code: MMs02435663
Type: Neutral
Formula: C12H26N+
SMILES:   [NH+](CCC(CCC=C(C)C)C)(C)C
InChI:   InChI=1/C12H25N/c1-11(2)7-6-8-12(3)9-10-13(4)5/h7,12H,6,8-10H2,1-5H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.347 g/mol  logS: -2.87732  SlogP: 1.9035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058592  Sterimol/B1: 2.0039  Sterimol/B2: 3.28627  Sterimol/B3: 3.75269
  Sterimol/B4: 5.8442  Sterimol/L: 15.4997 
 
 Surface and Volume Properties
  Accessible surface: 483.211  Positive charged surface: 400.815  Negative charged surface: 82.396  Volume: 237.625
  Hydrophobic surface: 395.994  Hydrophilic surface: 87.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02435664
NCID-ZINC05064257