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ANALYTICONDISCOVERY-ZINC03838974

 MMsINC code: MMs00026315
Type: Neutral
Formula: C19H22N4O4
SMILES:   O=C1N2C(C(NC(=O)COC)CC2)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N4O4/c1-27-10-16(24)21-14-6-7-23-17(14)18(25)22-15(19(23)26)8-11-9-20-13-5-3-2-4-12(11)13/h2-5,9,14-15,17,20H,6-8,10H2,1H3,(H,21,24)(H,22,25)/t14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -2.76362  SlogP: -0.05913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294636  Sterimol/B1: 2.66628  Sterimol/B2: 2.98863  Sterimol/B3: 3.13869
  Sterimol/B4: 7.60726  Sterimol/L: 19.8148 
 
 Surface and Volume Properties
  Accessible surface: 628.062  Positive charged surface: 430.579  Negative charged surface: 193.829  Volume: 344.375
  Hydrophobic surface: 445.398  Hydrophilic surface: 182.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.