NCID-ZINC05460494

MMsINC code: MMs02463758

• Type: Neutral
• Formula: C₃₄H₃₈N₄O₇
• SMILES: O(Cc1ccccc1)C(=O)N(C(CCCCN)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C(OCc1ccccc1)=O
• InChI: InChI=1/C34H38N4O7/c1-43-32(40)29(20-26-21-36-28-17-9-8-16-27(26)28)37-31(39)30(18-10-11-19-35)38(33(41)44-22-24-12-4-2-5-13-24)34(42)45-23-25-14-6-3-7-15-25/h2-9,12-17,21,29-30,36H,10-11,18-20,22-23,35H2,1H3,(H,37,39)/t29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=98.4586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 614.699 g/mol
• logS: -6.73055
• SlogP: 5.37417
• Reactive groups: 0

Topological Properties

• Globularity: 0.292274
• Sterimol/B1: 2.30506
• Sterimol/B2: 2.91856
• Sterimol/B3: 8.30135
• Sterimol/B4: 14.1945
• Sterimol/L: 18.0706

Surface and Volume Properties

• Accessible surface: 894.947
• Positive charged surface: 610.118
• Negative charged surface: 282.076
• Volume: 589.875
• Hydrophobic surface: 702.077
• Hydrophilic surface: 192.87

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0