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CHEMBRIDGE-ZINC02686775

 MMsINC code: MMs00713331
Type: Neutral
Formula: C19H23N3O4
SMILES:   O1c2cc(OCC(O)CN3CCN(CC3)c3ncccc3)ccc2OC1
InChI:   InChI=1/C19H23N3O4/c23-15(13-24-16-4-5-17-18(11-16)26-14-25-17)12-21-7-9-22(10-8-21)19-3-1-2-6-20-19/h1-6,11,15,23H,7-10,12-14H2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=150.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -2.00942  SlogP: 1.3722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255348  Sterimol/B1: 2.36207  Sterimol/B2: 2.7408  Sterimol/B3: 3.94814
  Sterimol/B4: 5.87594  Sterimol/L: 21.9476 
 
 Surface and Volume Properties
  Accessible surface: 638.246  Positive charged surface: 476.045  Negative charged surface: 162.201  Volume: 338.375
  Hydrophobic surface: 512.654  Hydrophilic surface: 125.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00713332
CHEMBRIDGE-ZINC02686775