NCID-ZINC05839962

MMsINC code: MMs02505396

• Type: Neutral
• Formula: C₃₃H₃₇N₅O₆
• SMILES: O(C(=O)C(NC(=O)N(CCN(CCC#N)C(=O)NC(Cc1ccccc1)C(OC)=O)c1ccccc1)Cc1ccccc1)C
• InChI: InChI=1/C33H37N5O6/c1-43-30(39)28(23-25-13-6-3-7-14-25)35-32(41)37(20-12-19-34)21-22-38(27-17-10-5-11-18-27)33(42)36-29(31(40)44-2)24-26-15-8-4-9-16-26/h3-11,13-18,28-29H,12,20-24H2,1-2H3,(H,35,41)(H,36,42)/t28-,29+/m1/s1

Potential Energy
Epot(MMFF94)=113.649 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.688 g/mol
• logS: -5.96437
• SlogP: 3.69642
• Reactive groups: 0

Topological Properties

• Globularity: 0.285186
• Sterimol/B1: 4.26322
• Sterimol/B2: 5.17585
• Sterimol/B3: 8.55579
• Sterimol/B4: 9.55892
• Sterimol/L: 18.7686

Surface and Volume Properties

• Accessible surface: 951.758
• Positive charged surface: 598.373
• Negative charged surface: 353.385
• Volume: 585.875
• Hydrophobic surface: 783.326
• Hydrophilic surface: 168.432

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 2
• Oprea's lead like rule: 0