NIH-ZINC04039418

MMsINC code: MMs02528359

• Type: Neutral
• Formula: C₂₆H₃₁N₃O₆
• SMILES: O(CC=C)c1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C(OC)=O
• InChI: InChI=1/C26H31N3O6/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/h7-11,20,22,27H,1,12-14H2,2-6H3/t20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=102.443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.549 g/mol
• logS: -3.65717
• SlogP: 2.59154
• Reactive groups: 0

Topological Properties

• Globularity: 0.0879529
• Sterimol/B1: 3.65154
• Sterimol/B2: 5.36504
• Sterimol/B3: 6.14958
• Sterimol/B4: 9.55892
• Sterimol/L: 19.4022

Surface and Volume Properties

• Accessible surface: 799.917
• Positive charged surface: 548.995
• Negative charged surface: 250.922
• Volume: 467.375
• Hydrophobic surface: 574.239
• Hydrophilic surface: 225.678

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