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ASINEX-ZINC01280566

 MMsINC code: MMs00234261
Type: Neutral
Formula: C19H21N5O4
SMILES:   O=C1N(CC(O)=O)C(=O)N(c2nc3n(c12)CCCCN3c1ccc(cc1)C)C
InChI:   InChI=1/C19H21N5O4/c1-12-5-7-13(8-6-12)22-9-3-4-10-23-15-16(20-18(22)23)21(2)19(28)24(17(15)27)11-14(25)26/h5-8H,3-4,9-11H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.408 g/mol  logS: -4.06348  SlogP: 2.48642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845397  Sterimol/B1: 2.93386  Sterimol/B2: 3.01857  Sterimol/B3: 5.06951
  Sterimol/B4: 8.04272  Sterimol/L: 17.1856 
 
 Surface and Volume Properties
  Accessible surface: 607.538  Positive charged surface: 409.914  Negative charged surface: 197.624  Volume: 347.25
  Hydrophobic surface: 419.54  Hydrophilic surface: 187.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00234262
ASINEX-ZINC01280566