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PUBCHEM-ZINC05907962

 MMsINC code: MMs03439627
Type: Neutral
Formula: C19H27N3O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C(NC(=O)C)C(CC)C)C2)=CC=C1
InChI:   InChI=1/C19H27N3O3/c1-4-12(2)18(20-13(3)23)19(25)21-9-14-8-15(11-21)16-6-5-7-17(24)22(16)10-14/h5-7,12,14-15,18H,4,8-11H2,1-3H3,(H,20,23)/t12-,14+,15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=95.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -2.70789  SlogP: 1.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304559  Sterimol/B1: 2.55819  Sterimol/B2: 2.83183  Sterimol/B3: 5.34412
  Sterimol/B4: 8.08767  Sterimol/L: 11.3411 
 
 Surface and Volume Properties
  Accessible surface: 546.077  Positive charged surface: 373.084  Negative charged surface: 172.993  Volume: 336.875
  Hydrophobic surface: 443.087  Hydrophilic surface: 102.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.