NCID-ZINC05596473

MMsINC code: MMs02478549

• Type: Neutral
• Formula: C₃₄H₃₉N₅O₇
• SMILES: O(C)c1cc2N(C3C4(C5N(CC4)CC=CC5(CC)C(O)C3(O)C(=O)NC(Cc3c4c([nH]c3)cccc4)C(OC)=O)c2cc1N=O)C
• InChI: InChI=1/C34H39N5O7/c1-5-32-11-8-13-39-14-12-33(28(32)39)21-16-23(37-44)26(45-3)17-25(21)38(2)29(33)34(43,30(32)41)31(42)36-24(27(40)46-4)15-19-18-35-22-10-7-6-9-20(19)22/h6-11,16-18,24,28-30,35,41,43H,5,12-15H2,1-4H3,(H,36,42)/t24-,28-,29+,30+,32+,33+,34-/m0/s1

Potential Energy
Epot(MMFF94)=294.202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 629.714 g/mol
• logS: -5.573
• SlogP: 2.67717
• Reactive groups: 0

Topological Properties

• Globularity: 0.190721
• Sterimol/B1: 2.30935
• Sterimol/B2: 3.48685
• Sterimol/B3: 8.18351
• Sterimol/B4: 11.2808
• Sterimol/L: 17.8192

Surface and Volume Properties

• Accessible surface: 812.616
• Positive charged surface: 576.564
• Negative charged surface: 233.531
• Volume: 574.5
• Hydrophobic surface: 663.941
• Hydrophilic surface: 148.675

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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