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PUBCHEM-ZINC05973553

 MMsINC code: MMs03469125
Type: Neutral
Formula: C7H18N2O
SMILES:   OC(CNCCCC)CN
InChI:   InChI=1/C7H18N2O/c1-2-3-4-9-6-7(10)5-8/h7,9-10H,2-6,8H2,1H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.234 g/mol  logS: 0.1095  SlogP: -0.3043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509087  Sterimol/B1: 2.56804  Sterimol/B2: 3.01884  Sterimol/B3: 3.02373
  Sterimol/B4: 3.22405  Sterimol/L: 14.3756 
 
 Surface and Volume Properties
  Accessible surface: 391.518  Positive charged surface: 323.359  Negative charged surface: 68.159  Volume: 165.25
  Hydrophobic surface: 246.99  Hydrophilic surface: 144.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03469126
PUBCHEM-ZINC05973553