NCID-ZINC01628894

MMsINC code: MMs02274571

• Type: Neutral
• Formula: C₁₆H₂₄N₄O₃
• SMILES: O=C(NCc1ccccc1)C(NC(=O)C)CCCNC(=O)NC
• InChI: InChI=1/C16H24N4O3/c1-12(21)20-14(9-6-10-18-16(23)17-2)15(22)19-11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,19,22)(H,20,21)(H2,17,18,23)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=24.0971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.393 g/mol
• logS: -2.12827
• SlogP: 0.7831
• Reactive groups: 1

Topological Properties

• Globularity: 0.0520396
• Sterimol/B1: 2.10665
• Sterimol/B2: 3.16068
• Sterimol/B3: 3.77752
• Sterimol/B4: 9.99354
• Sterimol/L: 17.9983

Surface and Volume Properties

• Accessible surface: 639.014
• Positive charged surface: 461.01
• Negative charged surface: 178.004
• Volume: 319.25
• Hydrophobic surface: 481.541
• Hydrophilic surface: 157.473

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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