ENAMINE-ZINC03516593

MMsINC code: MMs01486444

• Type: Neutral
• Formula: C₁₇H₂₀N₄O₄
• SMILES: O=C1N(CC(=O)NC(=O)NCC)C(=O)NC12CCCc1c2cccc1
• InChI: InChI=1/C17H20N4O4/c1-2-18-15(24)19-13(22)10-21-14(23)17(20-16(21)25)9-5-7-11-6-3-4-8-12(11)17/h3-4,6,8H,2,5,7,9-10H2,1H3,(H,20,25)(H2,18,19,22,24)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=20.8412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.371 g/mol
• logS: -3.43156
• SlogP: 0.92717
• Reactive groups: 0

Topological Properties

• Globularity: 0.0404814
• Sterimol/B1: 2.87716
• Sterimol/B2: 4.96868
• Sterimol/B3: 5.06844
• Sterimol/B4: 5.09347
• Sterimol/L: 18.6057

Surface and Volume Properties

• Accessible surface: 589.434
• Positive charged surface: 378.207
• Negative charged surface: 211.227
• Volume: 314.625
• Hydrophobic surface: 381.478
• Hydrophilic surface: 207.956

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