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ANALYTICONDISCOVERY-ZINC08296846

 MMsINC code: MMs00039583
Type: Neutral
Formula: C20H19N3O3
SMILES:   Oc1ccc(cc1)\C=C\c1cc2c(NC(=O)C3N(CCC3N)C2=O)cc1
InChI:   InChI=1/C20H19N3O3/c21-16-9-10-23-18(16)19(25)22-17-8-5-13(11-15(17)20(23)26)2-1-12-3-6-14(24)7-4-12/h1-8,11,16,18,24H,9-10,21H2,(H,22,25)/b2-1+/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.33015  SlogP: 2.0565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035222  Sterimol/B1: 3.65727  Sterimol/B2: 3.70587  Sterimol/B3: 3.89887
  Sterimol/B4: 5.47926  Sterimol/L: 18.5932 
 
 Surface and Volume Properties
  Accessible surface: 600.322  Positive charged surface: 369.629  Negative charged surface: 230.693  Volume: 326.125
  Hydrophobic surface: 401.163  Hydrophilic surface: 199.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00039584
ANALYTICONDISCOVERY-ZINC08296846