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AURORAFEINCHEMIE-ZINC06732225

 MMsINC code: MMs00480264
Type: Neutral
Formula: C13H20N2O3
SMILES:   O(C)c1c(OC)cc(cc1OC)C1NCCNC1
InChI:   InChI=1/C13H20N2O3/c1-16-11-6-9(10-8-14-4-5-15-10)7-12(17-2)13(11)18-3/h6-7,10,14-15H,4-5,8H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -1.1923  SlogP: 1.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110709  Sterimol/B1: 2.17067  Sterimol/B2: 2.90486  Sterimol/B3: 3.97986
  Sterimol/B4: 9.43931  Sterimol/L: 13.9307 
 
 Surface and Volume Properties
  Accessible surface: 497.926  Positive charged surface: 452.863  Negative charged surface: 45.0631  Volume: 250.25
  Hydrophobic surface: 424.565  Hydrophilic surface: 73.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00480265
AURORAFEINCHEMIE-ZINC06732225