NCID-ZINC01579890

MMsINC code: MMs02237614

• Type: Neutral
• Formula: C₁₇H₂₆N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NN)CO
• InChI: InChI=1/C17H26N4O5/c1-17(2,3)26-16(25)20-12(9-11-7-5-4-6-8-11)14(23)19-13(10-22)15(24)21-18/h4-8,12-13,22H,9-10,18H2,1-3H3,(H,19,23)(H,20,25)(H,21,24)/t12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=117.852 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.418 g/mol
• logS: -2.87945
• SlogP: -0.41063
• Reactive groups: 0

Topological Properties

• Globularity: 0.0703459
• Sterimol/B1: 3.38205
• Sterimol/B2: 4.1743
• Sterimol/B3: 4.88633
• Sterimol/B4: 5.55261
• Sterimol/L: 17.3544

Surface and Volume Properties

• Accessible surface: 618.472
• Positive charged surface: 421.088
• Negative charged surface: 197.383
• Volume: 342.75
• Hydrophobic surface: 345.777
• Hydrophilic surface: 272.695

Pharmacophoric Properties

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