NCID-ZINC05339302

MMsINC code: MMs02452373

• 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)=244.633 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: 0.0848955
• Sterimol/B1: 2.46422
• Sterimol/B2: 2.73406
• Sterimol/B3: 7.58833
• Sterimol/B4: 9.13576
• Sterimol/L: 21.3297

Surface and Volume Properties

• Accessible surface: 826.038
• Positive charged surface: 582.11
• Negative charged surface: 243.929
• Volume: 585.5
• Hydrophobic surface: 686.88
• Hydrophilic surface: 139.158

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