PUBCHEM-ZINC06190720

MMsINC code: MMs03590955

• Type: Neutral
• Formula: C₂₄H₃₅N₅O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(C)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C24H35N5O5/c1-13(2)19(22(32)27-14(3)20(25)30)29-21(31)18(28-23(33)34-24(4,5)6)11-15-12-26-17-10-8-7-9-16(15)17/h7-10,12-14,18-19,26H,11H2,1-6H3,(H2,25,30)(H,27,32)(H,28,33)(H,29,31)/t14-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=108.351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.574 g/mol
• logS: -4.62249
• SlogP: 1.73447
• Reactive groups: 0

Topological Properties

• Globularity: 0.133325
• Sterimol/B1: 2.48447
• Sterimol/B2: 6.37877
• Sterimol/B3: 7.68024
• Sterimol/B4: 8.76061
• Sterimol/L: 17.2325

Surface and Volume Properties

• Accessible surface: 782.098
• Positive charged surface: 509.951
• Negative charged surface: 268.409
• Volume: 459.25
• Hydrophobic surface: 462.036
• Hydrophilic surface: 320.062

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0