IBS-ZINC02130863

MMsINC code: MMs01792846

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₆
• SMILES: O=C1N(C=Nc2c1cccc2)C(CC(C)C)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C19H23N3O6/c1-11(2)9-15(17(25)21-14(19(27)28)7-8-16(23)24)22-10-20-13-6-4-3-5-12(13)18(22)26/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,21,25)(H,23,24)(H,27,28)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=56.4707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.408 g/mol
• logS: -3.7891
• SlogP: 1.6511
• Reactive groups: 0

Topological Properties

• Globularity: 0.203261
• Sterimol/B1: 2.11463
• Sterimol/B2: 5.09885
• Sterimol/B3: 5.29076
• Sterimol/B4: 8.43096
• Sterimol/L: 16.8846

Surface and Volume Properties

• Accessible surface: 644.344
• Positive charged surface: 388.628
• Negative charged surface: 255.716
• Volume: 359.25
• Hydrophobic surface: 352.466
• Hydrophilic surface: 291.878

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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