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ASINEX-ZINC04370742

 MMsINC code: MMs00327667
Type: Neutral
Formula: C19H21N5O4
SMILES:   O=C1N(CC(O)=O)C(=O)N(c2nc3n(c12)CCCN3c1cc(C)c(cc1)C)C
InChI:   InChI=1/C19H21N5O4/c1-11-5-6-13(9-12(11)2)22-7-4-8-23-15-16(20-18(22)23)21(3)19(28)24(17(15)27)10-14(25)26/h5-6,9H,4,7-8,10H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8816 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: 0.0304265  Sterimol/B1: 3.09662  Sterimol/B2: 3.40085  Sterimol/B3: 4.12223
  Sterimol/B4: 7.33602  Sterimol/L: 17.8603 
 
 Surface and Volume Properties
  Accessible surface: 608.646  Positive charged surface: 410.147  Negative charged surface: 198.499  Volume: 345.375
  Hydrophobic surface: 420.112  Hydrophilic surface: 188.534
 
 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


MMs00327668
ASINEX-ZINC04370742