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NCID-ZINC01632458

 MMsINC code: MMs02276988
Type: Neutral
Formula: C11H26N+
SMILES:   [N+](CCC)(CCC)(CCC)CC
InChI:   InChI=1/C11H26N/c1-5-9-12(8-4,10-6-2)11-7-3/h5-11H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.336 g/mol  logS: -1.2722  SlogP: 3.0531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209331  Sterimol/B1: 2.25038  Sterimol/B2: 3.97475  Sterimol/B3: 4.54536
  Sterimol/B4: 6.18519  Sterimol/L: 12.1454 
 
 Surface and Volume Properties
  Accessible surface: 413.081  Positive charged surface: 311.08  Negative charged surface: 102.002  Volume: 215.5
  Hydrophobic surface: 305.78  Hydrophilic surface: 107.301
 
 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: no related molecules available.