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ASINEX-ZINC04912226

 MMsINC code: MMs00403993
Type: Neutral
Formula: C20H21N5O3
SMILES:   O=C1N(CC(=O)c2ccccc2)C(=O)N(c2nc3n(c12)C=C(N3CCC)C)C
InChI:   InChI=1/C20H21N5O3/c1-4-10-23-13(2)11-24-16-17(21-19(23)24)22(3)20(28)25(18(16)27)12-15(26)14-8-6-5-7-9-14/h5-9,11H,4,10,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=51.1165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.42 g/mol  logS: -4.34003  SlogP: 2.8263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397079  Sterimol/B1: 3.31846  Sterimol/B2: 4.02863  Sterimol/B3: 4.81827
  Sterimol/B4: 6.19292  Sterimol/L: 19.8508 
 
 Surface and Volume Properties
  Accessible surface: 649.622  Positive charged surface: 414.492  Negative charged surface: 235.129  Volume: 357.125
  Hydrophobic surface: 498.88  Hydrophilic surface: 150.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.