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PUBCHEM-ZINC06293147

 MMsINC code: MMs03660620
Type: Neutral
Formula: C10H18N2
SMILES:   N1CCCCC1C1NCCC=C1
InChI:   InChI=1/C10H18N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1,5,9-12H,2-4,6-8H2/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.268 g/mol  logS: -0.41515  SlogP: 1.0466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079341  Sterimol/B1: 2.40491  Sterimol/B2: 2.56381  Sterimol/B3: 3.47082
  Sterimol/B4: 4.97123  Sterimol/L: 12.0416 
 
 Surface and Volume Properties
  Accessible surface: 380.542  Positive charged surface: 310.748  Negative charged surface: 69.7946  Volume: 184.25
  Hydrophobic surface: 321.204  Hydrophilic surface: 59.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03660621
PUBCHEM-ZINC06293147