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ASINEX-ZINC04370744

 MMsINC code: MMs00327669
Type: Neutral
Formula: C19H21N5O4
SMILES:   O=C1N(CC(O)=O)C(=O)N(c2nc3n(c12)CCCN3c1cc(cc(c1)C)C)C
InChI:   InChI=1/C19H21N5O4/c1-11-7-12(2)9-13(8-11)22-5-4-6-23-15-16(20-18(22)23)21(3)19(28)24(17(15)27)10-14(25)26/h7-9H,4-6,10H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.408 g/mol  logS: -4.33563  SlogP: 2.40474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309526  Sterimol/B1: 3.15151  Sterimol/B2: 3.44575  Sterimol/B3: 5.18087
  Sterimol/B4: 6.01174  Sterimol/L: 17.9423 
 
 Surface and Volume Properties
  Accessible surface: 614.281  Positive charged surface: 419.566  Negative charged surface: 194.715  Volume: 346
  Hydrophobic surface: 425.158  Hydrophilic surface: 189.123
 
 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


MMs00327670
ASINEX-ZINC04370744