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PUBCHEM-ZINC05335115

 MMsINC code: MMs03243139
Type: Neutral
Formula: C19H21N3O2
SMILES:   O(C(n1nnc2c1cccc2)(C(O)c1ccc(cc1)C)C=C)CC
InChI:   InChI=1/C19H21N3O2/c1-4-19(24-5-2,18(23)15-12-10-14(3)11-13-15)22-17-9-7-6-8-16(17)20-21-22/h4,6-13,18,23H,1,5H2,2-3H3/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=119.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -4.11199  SlogP: 3.75562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141399  Sterimol/B1: 2.40385  Sterimol/B2: 3.51764  Sterimol/B3: 4.79213
  Sterimol/B4: 7.28495  Sterimol/L: 16.2592 
 
 Surface and Volume Properties
  Accessible surface: 552.16  Positive charged surface: 322.389  Negative charged surface: 229.771  Volume: 322.75
  Hydrophobic surface: 436.488  Hydrophilic surface: 115.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.