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NCID-ZINC01675085

 MMsINC code: MMs02310460
Type: Neutral
Formula: C11H22N2O
SMILES:   O=C(N(CC)CC)C1CCN(CC1)C
InChI:   InChI=1/C11H22N2O/c1-4-13(5-2)11(14)10-6-8-12(3)9-7-10/h10H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -0.51829  SlogP: 1.1966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813417  Sterimol/B1: 2.6014  Sterimol/B2: 2.74023  Sterimol/B3: 3.49689
  Sterimol/B4: 5.94147  Sterimol/L: 13.2924 
 
 Surface and Volume Properties
  Accessible surface: 429.63  Positive charged surface: 356.237  Negative charged surface: 73.3936  Volume: 220.5
  Hydrophobic surface: 361.226  Hydrophilic surface: 68.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02310461
NCID-ZINC01675085