ENAMINE-ZINC03516579

MMsINC code: MMs01486434

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₄
• SMILES: O=C1N(CC(=O)NC(=O)NC)C(=O)NC12CCCc1c2cccc1
• InChI: InChI=1/C16H18N4O4/c1-17-14(23)18-12(21)9-20-13(22)16(19-15(20)24)8-4-6-10-5-2-3-7-11(10)16/h2-3,5,7H,4,6,8-9H2,1H3,(H,19,24)(H2,17,18,21,23)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=21.0898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.344 g/mol
• logS: -3.10435
• SlogP: 0.53707
• Reactive groups: 0

Topological Properties

• Globularity: 0.0499409
• Sterimol/B1: 2.88487
• Sterimol/B2: 4.33262
• Sterimol/B3: 5.04675
• Sterimol/B4: 5.71978
• Sterimol/L: 17.4305

Surface and Volume Properties

• Accessible surface: 547.756
• Positive charged surface: 363.563
• Negative charged surface: 184.193
• Volume: 296.375
• Hydrophobic surface: 363.388
• Hydrophilic surface: 184.368

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1