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PUBCHEM-ZINC04756043

 MMsINC code: MMs03166524
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1NC(=NC2=C1CN(CC2)CC(O)COCC)Cc1ccccc1C
InChI:   InChI=1/C20H27N3O3/c1-3-26-13-16(24)11-23-9-8-18-17(12-23)20(25)22-19(21-18)10-15-7-5-4-6-14(15)2/h4-7,16,24H,3,8-13H2,1-2H3,(H,21,22,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=72.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.47424  SlogP: 1.42299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649129  Sterimol/B1: 3.42125  Sterimol/B2: 3.85775  Sterimol/B3: 4.60239
  Sterimol/B4: 7.90471  Sterimol/L: 18.4516 
 
 Surface and Volume Properties
  Accessible surface: 655.006  Positive charged surface: 485.18  Negative charged surface: 169.826  Volume: 354.25
  Hydrophobic surface: 507.757  Hydrophilic surface: 147.249
 
 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


MMs03166525
PUBCHEM-ZINC04756043