NCID-ZINC03872797

MMsINC code: MMs02381519

• Type: Ionized
• Formula: C₂₉H₄₃N₄O₄-
• SMILES: O=C(N(C(\C=C(\C(=O)[O-])/C)C(C)C)C)C(NC(=O)C(NC)C(C)(C)c1c2c([nH]c1)cccc2)C(C)(C)C
• InChI: InChI=1/C29H44N4O4/c1-17(2)22(15-18(3)27(36)37)33(10)26(35)24(28(4,5)6)32-25(34)23(30-9)29(7,8)20-16-31-21-14-12-11-13-19(20)21/h11-17,22-24,30-31H,1-10H3,(H,32,34)(H,36,37)/p-1/b18-15+/t22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=104.918 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.687 g/mol
• logS: -4.56177
• SlogP: 2.7436
• Reactive groups: 0

Topological Properties

• Globularity: 0.0987092
• Sterimol/B1: 3.52292
• Sterimol/B2: 4.06745
• Sterimol/B3: 4.25242
• Sterimol/B4: 9.65721
• Sterimol/L: 19.6837

Surface and Volume Properties

• Accessible surface: 797.944
• Positive charged surface: 515.35
• Negative charged surface: 279.211
• Volume: 537
• Hydrophobic surface: 544.663
• Hydrophilic surface: 253.281

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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