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COMGENEX-ZINC04720485

 MMsINC code: MMs01155595
Type: Neutral
Formula: C18H23N3O3
SMILES:   O=C1NC(=NC2=C1CN(CC2)CC(O)COCC)c1ccccc1
InChI:   InChI=1/C18H23N3O3/c1-2-24-12-14(22)10-21-9-8-16-15(11-21)18(23)20-17(19-16)13-6-4-3-5-7-13/h3-7,14,22H,2,8-12H2,1H3,(H,19,20,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=62.3394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -2.93885  SlogP: 0.9202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266162  Sterimol/B1: 2.39439  Sterimol/B2: 2.79902  Sterimol/B3: 3.94425
  Sterimol/B4: 6.72608  Sterimol/L: 20.4641 
 
 Surface and Volume Properties
  Accessible surface: 618.626  Positive charged surface: 433.997  Negative charged surface: 184.629  Volume: 321.625
  Hydrophobic surface: 465.301  Hydrophilic surface: 153.325
 
 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


MMs01155596
COMGENEX-ZINC04720485