NIH-ZINC06499025

MMsINC code: MMs02538036

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₆
• SMILES: O(C)c1cc(ccc1)C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C(OC)=O
• InChI: InChI=1/C26H33N3O6/c1-7-28(8-2)12-13-29-22(17-10-9-11-18(14-17)34-5)20(24(31)25(29)32)23(30)19-15(3)21(26(33)35-6)27-16(19)4/h9-11,14,20,22,27H,7-8,12-13H2,1-6H3/t20-,22+/m0/s1

Potential Energy
Epot(MMFF94)=109.002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.565 g/mol
• logS: -3.81536
• SlogP: 2.81554
• Reactive groups: 0

Topological Properties

• Globularity: 0.0462984
• Sterimol/B1: 3.97552
• Sterimol/B2: 4.12931
• Sterimol/B3: 6.52306
• Sterimol/B4: 6.94851
• Sterimol/L: 20.2792

Surface and Volume Properties

• Accessible surface: 761.308
• Positive charged surface: 539.617
• Negative charged surface: 221.691
• Volume: 470.75
• Hydrophobic surface: 555.421
• Hydrophilic surface: 205.887

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