NCID-ZINC03915259

MMsINC code: MMs02381886

• Type: Neutral
• Formula: C₃₃H₄₄N₆O₅
• SMILES: OC(C(NC(=O)C(NC(=O)c1nc2c(cc1)cccc2)CC(=O)N)Cc1ccccc1)CN(CC(C)C)C(=O)NC(C)(C)C
• InChI: InChI=1/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)/t26-,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=139.334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.752 g/mol
• logS: -5.85253
• SlogP: 2.76307
• Reactive groups: 0

Topological Properties

• Globularity: 0.10222
• Sterimol/B1: 2.98205
• Sterimol/B2: 5.05685
• Sterimol/B3: 6.42188
• Sterimol/B4: 7.06205
• Sterimol/L: 23.5823

Surface and Volume Properties

• Accessible surface: 948.464
• Positive charged surface: 609.887
• Negative charged surface: 332.93
• Volume: 592.5
• Hydrophobic surface: 692.1
• Hydrophilic surface: 256.364

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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