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SIAL-ZINC05397204

 MMsINC code: MMs03931442
Type: Tautomer
Formula: C20H25N3O2
SMILES:   O=C1C2C(=NC=3C(C2c2[nH]cnc2)C(=O)CC(C=3)(C)C)CC(C1)(C)C
InChI:   InChI=1/C20H25N3O2/c1-19(2)5-11-16(14(24)7-19)18(13-9-21-10-22-13)17-12(23-11)6-20(3,4)8-15(17)25/h5,9-10,16-18H,6-8H2,1-4H3,(H,21,22)/t16-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=87.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -3.46161  SlogP: 3.4523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14976  Sterimol/B1: 2.86597  Sterimol/B2: 2.95462  Sterimol/B3: 4.75085
  Sterimol/B4: 8.45593  Sterimol/L: 13.9512 
 
 Surface and Volume Properties
  Accessible surface: 543.843  Positive charged surface: 381.345  Negative charged surface: 162.499  Volume: 330.875
  Hydrophobic surface: 370.01  Hydrophilic surface: 173.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03931439
SIAL-ZINC05397204