NCID-ZINC03930445

MMsINC code: MMs02381919

• Type: Neutral
• Formula: C₃₆H₄₇N₅O₄
• SMILES: OC1Cc2c(cccc2)C1NC(=O)C(Cc1ccccc1)CC(O)CN1CCN(CC1C(=O)NC(C)(C)C)Cc1cccnc1
• InChI: InChI=1/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

Potential Energy
Epot(MMFF94)=205.328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 613.803 g/mol
• logS: -4.706
• SlogP: 3.22874
• Reactive groups: 0

Topological Properties

• Globularity: 0.0785162
• Sterimol/B1: 3.83617
• Sterimol/B2: 3.91466
• Sterimol/B3: 5.37985
• Sterimol/B4: 12.4657
• Sterimol/L: 20.1876

Surface and Volume Properties

• Accessible surface: 993.228
• Positive charged surface: 712.475
• Negative charged surface: 280.753
• Volume: 617.25
• Hydrophobic surface: 827.816
• Hydrophilic surface: 165.412

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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