IBS-ZINC02130888

MMsINC code: MMs01792859

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₆
• SMILES: O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C18H21N3O6/c1-10(2)15(16(24)20-13(18(26)27)7-8-14(22)23)21-9-19-12-6-4-3-5-11(12)17(21)25/h3-6,9-10,13,15H,7-8H2,1-2H3,(H,20,24)(H,22,23)(H,26,27)/t13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=56.728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.381 g/mol
• logS: -2.96043
• SlogP: 1.261
• Reactive groups: 0

Topological Properties

• Globularity: 0.157867
• Sterimol/B1: 2.5548
• Sterimol/B2: 2.75681
• Sterimol/B3: 6.13842
• Sterimol/B4: 8.2769
• Sterimol/L: 16.3072

Surface and Volume Properties

• Accessible surface: 612.022
• Positive charged surface: 365.838
• Negative charged surface: 246.185
• Volume: 337.875
• Hydrophobic surface: 330.315
• Hydrophilic surface: 281.707

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