PUBCHEM-ZINC03873619

MMsINC code: MMs03082005

• Type: Neutral
• Formula: C₂₃H₃₄N₆O₆
• SMILES: O=C(NC(CC(C)C)C(=O)NC(C(=O)NO)C)C1N(CCC1)C(=O)CNC(=O)c1ccc(N)cc1
• InChI: InChI=1/C23H34N6O6/c1-13(2)11-17(22(33)26-14(3)20(31)28-35)27-23(34)18-5-4-10-29(18)19(30)12-25-21(32)15-6-8-16(24)9-7-15/h6-9,13-14,17-18,35H,4-5,10-12,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)(H,28,31)/t14-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=167.539 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.561 g/mol
• logS: -4.18457
• SlogP: -0.4694
• Reactive groups: 0

Topological Properties

• Globularity: 0.0512501
• Sterimol/B1: 2.14391
• Sterimol/B2: 5.18894
• Sterimol/B3: 5.70815
• Sterimol/B4: 9.16911
• Sterimol/L: 20.1457

Surface and Volume Properties

• Accessible surface: 811.525
• Positive charged surface: 532.091
• Negative charged surface: 279.434
• Volume: 459.25
• Hydrophobic surface: 467.979
• Hydrophilic surface: 343.546

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0