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FDA-ZINC01530631

 MMsINC code: MMs01725506
Type: Neutral
Formula: C10H24N2O2
SMILES:   OCC(NCCNC(CC)CO)CC
InChI:   InChI=1/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.314 g/mol  logS: 0.2227  SlogP: -0.2926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997315  Sterimol/B1: 2.33291  Sterimol/B2: 4.00371  Sterimol/B3: 4.45645
  Sterimol/B4: 5.36654  Sterimol/L: 13.6263 
 
 Surface and Volume Properties
  Accessible surface: 481.628  Positive charged surface: 391.953  Negative charged surface: 89.6753  Volume: 226
  Hydrophobic surface: 323.121  Hydrophilic surface: 158.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01725507
FDA-ZINC01530631