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NCID-ZINC01682002

 MMsINC code: MMs02315829
Type: Neutral
Formula: C14H29N2+
SMILES:   [NH+](CCCCCC#N)(CCCC)CCCC
InChI:   InChI=1/C14H28N2/c1-3-5-12-16(13-6-4-2)14-10-8-7-9-11-15/h3-10,12-14H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.4 g/mol  logS: -2.41704  SlogP: 2.55548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881379  Sterimol/B1: 2.51379  Sterimol/B2: 2.66376  Sterimol/B3: 4.15321
  Sterimol/B4: 10.645  Sterimol/L: 14.9909 
 
 Surface and Volume Properties
  Accessible surface: 569.303  Positive charged surface: 448.086  Negative charged surface: 121.217  Volume: 278.875
  Hydrophobic surface: 430.93  Hydrophilic surface: 138.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02315830
NCID-ZINC01682002