NCID-ZINC05339268

MMsINC code: MMs02452359

• Type: Neutral
• Formula: C₃₃H₃₈N₄O₄
• SMILES: O1c2ccc(\C=C/NC(=O)C(NC(=O)C(NC(=O)C(NC)Cc3ccccc3)C1c1ccccc1)C(CC)C)cc2
• InChI: InChI=1/C33H38N4O4/c1-4-22(2)28-32(39)35-20-19-23-15-17-26(18-16-23)41-30(25-13-9-6-10-14-25)29(33(40)36-28)37-31(38)27(34-3)21-24-11-7-5-8-12-24/h5-20,22,27-30,34H,4,21H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)/b20-19-/t22-,27-,28+,29+,30-/m1/s1

Potential Energy
Epot(MMFF94)=221.995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.691 g/mol
• logS: -6.95812
• SlogP: 3.84907
• Reactive groups: 0

Topological Properties

• Globularity: 0.283944
• Sterimol/B1: 2.56278
• Sterimol/B2: 4.9946
• Sterimol/B3: 8.02571
• Sterimol/B4: 9.2699
• Sterimol/L: 18.3731

Surface and Volume Properties

• Accessible surface: 807.008
• Positive charged surface: 487.094
• Negative charged surface: 319.914
• Volume: 547.625
• Hydrophobic surface: 710.989
• Hydrophilic surface: 96.019

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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