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NCID-ZINC01656053

 MMsINC code: MMs02294563
Type: Neutral
Formula: C10H17N
SMILES:   N#C\C=C(/CCCCCC)\C
InChI:   InChI=1/C10H17N/c1-3-4-5-6-7-10(2)8-9-11/h8H,3-7H2,1-2H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -3.70104  SlogP: 3.42668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779529  Sterimol/B1: 2.55877  Sterimol/B2: 3.53879  Sterimol/B3: 3.61236
  Sterimol/B4: 3.69703  Sterimol/L: 14.6994 
 
 Surface and Volume Properties
  Accessible surface: 412.383  Positive charged surface: 285.235  Negative charged surface: 127.149  Volume: 184.5
  Hydrophobic surface: 310.119  Hydrophilic surface: 102.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.