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PUBCHEM-ZINC05688719

 MMsINC code: MMs03349110
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(N(C)C)CCN1CCCC1
InChI:   InChI=1/C9H18N2O/c1-10(2)9(12)5-8-11-6-3-4-7-11/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: 0.01069  SlogP: 0.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622847  Sterimol/B1: 2.72795  Sterimol/B2: 2.82803  Sterimol/B3: 3.34168
  Sterimol/B4: 4.20049  Sterimol/L: 13.0702 
 
 Surface and Volume Properties
  Accessible surface: 403.713  Positive charged surface: 355.01  Negative charged surface: 48.7034  Volume: 187.25
  Hydrophobic surface: 367.577  Hydrophilic surface: 36.136
 
 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


MMs03349111
PUBCHEM-ZINC05688719