IBS-ZINC02130556

MMsINC code: MMs01792701

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

Potential Energy
Epot(MMFF94)=53.2487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.381 g/mol
• logS: -3.58733
• SlogP: 1.261
• Reactive groups: 0

Topological Properties

• Globularity: 0.204256
• Sterimol/B1: 2.20435
• Sterimol/B2: 3.92435
• Sterimol/B3: 5.79769
• Sterimol/B4: 8.12051
• Sterimol/L: 15.5095

Surface and Volume Properties

• Accessible surface: 615.367
• Positive charged surface: 367.615
• Negative charged surface: 247.752
• Volume: 338.5
• Hydrophobic surface: 333.882
• Hydrophilic surface: 281.485

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