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NCID-ZINC01600015

 MMsINC code: MMs02253220
Type: Tautomer
Formula: C11H25N
SMILES:   NCC(C(C)C)(C(C)C)C(C)C
InChI:   InChI=1/C11H25N/c1-8(2)11(7-12,9(3)4)10(5)6/h8-10H,7,12H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.328 g/mol  logS: -3.30574  SlogP: 2.8995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.595943  Sterimol/B1: 2.88265  Sterimol/B2: 3.8012  Sterimol/B3: 4.19594
  Sterimol/B4: 5.68066  Sterimol/L: 9.04597 
 
 Surface and Volume Properties
  Accessible surface: 365.586  Positive charged surface: 261.963  Negative charged surface: 103.623  Volume: 204.25
  Hydrophobic surface: 226.035  Hydrophilic surface: 139.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02253219
NCID-ZINC01600015