IBS-ZINC02127332

MMsINC code: MMs01791801

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₆
• SMILES: O=C1N(C=Nc2c1cccc2)C(C(CC)C)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C19H23N3O6/c1-3-11(2)16(17(25)21-14(19(27)28)8-9-15(23)24)22-10-20-13-7-5-4-6-12(13)18(22)26/h4-7,10-11,14,16H,3,8-9H2,1-2H3,(H,21,25)(H,23,24)(H,27,28)/t11-,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=61.6402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.408 g/mol
• logS: -3.47565
• SlogP: 1.6511
• Reactive groups: 0

Topological Properties

• Globularity: 0.170819
• Sterimol/B1: 1.969
• Sterimol/B2: 2.94009
• Sterimol/B3: 6.24015
• Sterimol/B4: 9.10472
• Sterimol/L: 16.4069

Surface and Volume Properties

• Accessible surface: 632.971
• Positive charged surface: 379.486
• Negative charged surface: 253.485
• Volume: 354.375
• Hydrophobic surface: 345.382
• Hydrophilic surface: 287.589

Pharmacophoric Properties

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