NCID-ZINC05339304

MMsINC code: MMs02452375

• Type: Neutral
• Formula: C₃₃H₄₃N₅O₆
• SMILES: O1C2C(N(CC2)C(=O)C(NC(=O)C(N(C)C)C)C(C)C)C(=O)NC(Cc2ccccc2)C(=O)N\C=C/c2cc1ccc2OC
• InChI: InChI=1/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-27-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-19-24(44-27)12-13-26(23)43-6/h7-14,16,19-21,25,27-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/b16-14-/t21-,25-,27-,28-,29-/m1/s1

Potential Energy
Epot(MMFF94)=246.304 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 605.736 g/mol
• logS: -5.60073
• SlogP: 1.96237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0948658
• Sterimol/B1: 2.87396
• Sterimol/B2: 3.89392
• Sterimol/B3: 7.07481
• Sterimol/B4: 8.02413
• Sterimol/L: 22.4505

Surface and Volume Properties

• Accessible surface: 841.438
• Positive charged surface: 596.089
• Negative charged surface: 245.349
• Volume: 582.75
• Hydrophobic surface: 711.417
• Hydrophilic surface: 130.021

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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