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ASINEX-ZINC04370742

 MMsINC code: MMs00327668
Type: Ionized
Formula: C19H20N5O4-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.4 g/mol  logS: -4.59608  SlogP: 1.07004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046495  Sterimol/B1: 3.42696  Sterimol/B2: 3.80867  Sterimol/B3: 4.42081
  Sterimol/B4: 7.08249  Sterimol/L: 18.0981 
 
 Surface and Volume Properties
  Accessible surface: 614.043  Positive charged surface: 398.845  Negative charged surface: 215.198  Volume: 349.75
  Hydrophobic surface: 435.798  Hydrophilic surface: 178.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00327667
ASINEX-ZINC04370742