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NCID-ZINC01761624

 MMsINC code: MMs02367612
Type: Neutral
Formula: C11H19N2+
SMILES:   [NH+](CCC#N)(C)C=1CCCCCC=1
InChI:   InChI=1/C11H18N2/c1-13(10-6-9-12)11-7-4-2-3-5-8-11/h7H,2-6,8,10H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.287 g/mol  logS: -1.43959  SlogP: 1.26278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254338  Sterimol/B1: 2.31743  Sterimol/B2: 2.35533  Sterimol/B3: 4.64812
  Sterimol/B4: 6.42373  Sterimol/L: 11.2832 
 
 Surface and Volume Properties
  Accessible surface: 407.36  Positive charged surface: 320.667  Negative charged surface: 86.6928  Volume: 208.125
  Hydrophobic surface: 286.682  Hydrophilic surface: 120.678
 
 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


MMs02367613
NCID-ZINC01761624