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PUBCHEM-ZINC06795759

 MMsINC code: MMs03863150
Type: Neutral
Formula: C9H18N2
SMILES:   N1CC(N(CC1C)CC=C)C
InChI:   InChI=1/C9H18N2/c1-4-5-11-7-8(2)10-6-9(11)3/h4,8-10H,1,5-7H2,2-3H3/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.257 g/mol  logS: -0.55486  SlogP: 0.8546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128749  Sterimol/B1: 2.49756  Sterimol/B2: 2.92038  Sterimol/B3: 3.26205
  Sterimol/B4: 6.48059  Sterimol/L: 10.9352 
 
 Surface and Volume Properties
  Accessible surface: 377.663  Positive charged surface: 277.206  Negative charged surface: 100.456  Volume: 178.5
  Hydrophobic surface: 257.362  Hydrophilic surface: 120.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03863151
PUBCHEM-ZINC06795759