ENAMINE-ZINC04001740

MMsINC code: MMs01530383

• Type: Ionized
• Formula: C₂₀H₂₀N₃O₄-
• SMILES: O(C)C=1C(=NC(c2c(cccc2)C=1OC)C(=O)[O-])C(Nc1ccncc1)C
• InChI: InChI=1/C20H21N3O4/c1-12(22-13-8-10-21-11-9-13)16-19(27-3)18(26-2)15-7-5-4-6-14(15)17(23-16)20(24)25/h4-12,17H,1-3H3,(H,21,22)(H,24,25)/p-1/t12-,17-/m1/s1

Potential Energy
Epot(MMFF94)=138.245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.397 g/mol
• logS: -3.50176
• SlogP: 1.8847
• Reactive groups: 0

Topological Properties

• Globularity: 0.196147
• Sterimol/B1: 3.14514
• Sterimol/B2: 4.09732
• Sterimol/B3: 5.80964
• Sterimol/B4: 7.8884
• Sterimol/L: 14.3439

Surface and Volume Properties

• Accessible surface: 600.641
• Positive charged surface: 420.649
• Negative charged surface: 179.992
• Volume: 347.875
• Hydrophobic surface: 489.246
• Hydrophilic surface: 111.395

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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