NCID-ZINC04994445

MMsINC code: MMs02425642

• Type: Neutral
• Formula: C₂₄H₃₆N₄O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(OC)=O
• InChI: InChI=1/C24H36N4O7/c1-14(2)11-18(23(32)34-5)27-21(30)17(12-19(25)29)26-22(31)20(15(3)4)28-24(33)35-13-16-9-7-6-8-10-16/h6-10,14-15,17-18,20H,11-13H2,1-5H3,(H2,25,29)(H,26,31)(H,27,30)(H,28,33)/t17-,18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=83.3187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.573 g/mol
• logS: -4.81179
• SlogP: 1.2679
• Reactive groups: 0

Topological Properties

• Globularity: 0.0540256
• Sterimol/B1: 2.47155
• Sterimol/B2: 3.48476
• Sterimol/B3: 5.11954
• Sterimol/B4: 9.67126
• Sterimol/L: 22.2669

Surface and Volume Properties

• Accessible surface: 841.009
• Positive charged surface: 575.315
• Negative charged surface: 265.694
• Volume: 473.75
• Hydrophobic surface: 570.459
• Hydrophilic surface: 270.55

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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