NCID-ZINC03947493

MMsINC code: MMs02381991

• Type: Neutral
• Formula: C₃₃H₃₇N₅O₅
• SMILES: O1C(NC(=O)C2CC3C(N(C2)C)Cc2c4c3cccc4[nH]c2)(C)C(=O)N2C(Cc3ccccc3)C(=O)N3C(CCC3)C12O
• InChI: InChI=1/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25+,26+,27-,32+,33+/m1/s1

Potential Energy
Epot(MMFF94)=168.347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.689 g/mol
• logS: -5.19357
• SlogP: 2.08104
• Reactive groups: 0

Topological Properties

• Globularity: 0.0891316
• Sterimol/B1: 2.14426
• Sterimol/B2: 5.1012
• Sterimol/B3: 7.32039
• Sterimol/B4: 7.71818
• Sterimol/L: 20.7992

Surface and Volume Properties

• Accessible surface: 852.938
• Positive charged surface: 574.407
• Negative charged surface: 275.2
• Volume: 542.375
• Hydrophobic surface: 687.714
• Hydrophilic surface: 165.224

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0