NIH-ZINC06498813

MMsINC code: MMs02537896

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₆
• SMILES: O(CCC)c1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C(OC)=O
• InChI: InChI=1/C26H33N3O6/c1-7-14-35-18-10-8-17(9-11-18)22-20(24(31)25(32)29(22)13-12-28(4)5)23(30)19-15(2)21(26(33)34-6)27-16(19)3/h8-11,20,22,27H,7,12-14H2,1-6H3/t20-,22+/m0/s1

Potential Energy
Epot(MMFF94)=107.703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.565 g/mol
• logS: -3.68992
• SlogP: 2.81554
• Reactive groups: 0

Topological Properties

• Globularity: 0.082124
• Sterimol/B1: 2.3235
• Sterimol/B2: 2.45357
• Sterimol/B3: 6.01588
• Sterimol/B4: 10.2721
• Sterimol/L: 19.4609

Surface and Volume Properties

• Accessible surface: 782.625
• Positive charged surface: 565.301
• Negative charged surface: 217.324
• Volume: 465.75
• Hydrophobic surface: 593.023
• Hydrophilic surface: 189.602

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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: 0