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ACROSORGANICS-ZINC03861316

 MMsINC code: MMs00015841
Type: Neutral
Formula: C8H18N2
SMILES:   NCC1CC(CCC1)CN
InChI:   InChI=1/C8H18N2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6,9-10H2/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.45138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.39529  SlogP: 0.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961541  Sterimol/B1: 2.48033  Sterimol/B2: 2.74286  Sterimol/B3: 3.02376
  Sterimol/B4: 5.42524  Sterimol/L: 11.6815 
 
 Surface and Volume Properties
  Accessible surface: 349.532  Positive charged surface: 298.908  Negative charged surface: 50.6242  Volume: 165.625
  Hydrophobic surface: 231.357  Hydrophilic surface: 118.175
 
 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


MMs00015842
ACROSORGANICS-ZINC03861316