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AURORAFEINCHEMIE-ZINC06780140

 MMsINC code: MMs00481819
Type: Tautomer
Formula: C9H19N
SMILES:   NC1CCCC1CC(C)C
InChI:   InChI=1/C9H19N/c1-7(2)6-8-4-3-5-9(8)10/h7-9H,3-6,10H2,1-2H3/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -1.98525  SlogP: 2.1599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198342  Sterimol/B1: 2.15173  Sterimol/B2: 2.95136  Sterimol/B3: 4.43622
  Sterimol/B4: 4.84269  Sterimol/L: 10.6384 
 
 Surface and Volume Properties
  Accessible surface: 360.829  Positive charged surface: 287.353  Negative charged surface: 73.4756  Volume: 170
  Hydrophobic surface: 273.112  Hydrophilic surface: 87.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00481818
AURORAFEINCHEMIE-ZINC06780140