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PUBCHEM-ZINC05726871

 MMsINC code: MMs03360800
Type: Neutral
Formula: C10H19N
SMILES:   NC/1CCCC\C\1=C/C(C)C
InChI:   InChI=1/C10H19N/c1-8(2)7-9-5-3-4-6-10(9)11/h7-8,10H,3-6,11H2,1-2H3/b9-7+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.09808  SlogP: 2.4701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174528  Sterimol/B1: 2.48549  Sterimol/B2: 4.06806  Sterimol/B3: 4.30096
  Sterimol/B4: 4.66739  Sterimol/L: 10.8031 
 
 Surface and Volume Properties
  Accessible surface: 381.519  Positive charged surface: 296.099  Negative charged surface: 85.4204  Volume: 183.375
  Hydrophobic surface: 282.474  Hydrophilic surface: 99.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03360801
PUBCHEM-ZINC05726871