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PUBCHEM-ZINC05650451

 MMsINC code: MMs03336735
Type: Neutral
Formula: C8H15N
SMILES:   N(CC)C1C2C(C2)CC1
InChI:   InChI=1/C8H15N/c1-2-9-8-4-3-6-5-7(6)8/h6-9H,2-5H2,1H3/t6-,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.215 g/mol  logS: -0.74034  SlogP: 1.3944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134339  Sterimol/B1: 2.82182  Sterimol/B2: 3.26901  Sterimol/B3: 3.5648
  Sterimol/B4: 3.88175  Sterimol/L: 10.8311 
 
 Surface and Volume Properties
  Accessible surface: 339.599  Positive charged surface: 267.033  Negative charged surface: 72.5661  Volume: 149.5
  Hydrophobic surface: 281.339  Hydrophilic surface: 58.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03336736
PUBCHEM-ZINC05650451