NCID-ZINC05922466

MMsINC code: MMs02511205

• Type: Neutral
• Formula: C₃₃H₃₈N₆O₅
• SMILES: O(C(=O)C(NC(=O)N(CCN(CCC#N)C(=O)NC(Cc1ccccc1)C(=O)NC)c1ccccc1)Cc1ccccc1)C
• InChI: InChI=1/C33H38N6O5/c1-35-30(40)28(23-25-13-6-3-7-14-25)36-32(42)38(20-12-19-34)21-22-39(27-17-10-5-11-18-27)33(43)37-29(31(41)44-2)24-26-15-8-4-9-16-26/h3-11,13-18,28-29H,12,20-24H2,1-2H3,(H,35,40)(H,36,42)(H,37,43)/t28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=108.597 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.704 g/mol
• logS: -5.72877
• SlogP: 3.26942
• Reactive groups: 0

Topological Properties

• Globularity: 0.273377
• Sterimol/B1: 3.61492
• Sterimol/B2: 4.48093
• Sterimol/B3: 9.07111
• Sterimol/B4: 10.5076
• Sterimol/L: 17.504

Surface and Volume Properties

• Accessible surface: 957.541
• Positive charged surface: 596.329
• Negative charged surface: 361.212
• Volume: 587
• Hydrophobic surface: 785.544
• Hydrophilic surface: 171.997

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: 2
• Oprea's lead like rule: 0