FDA-ZINC03830928

MMsINC code: MMs01726842

• 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)=192.604 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: 0.0708482
• Sterimol/B1: 2.89059
• Sterimol/B2: 4.63358
• Sterimol/B3: 5.43735
• Sterimol/B4: 13.2715
• Sterimol/L: 20.6331

Surface and Volume Properties

• Accessible surface: 962.303
• Positive charged surface: 692.458
• Negative charged surface: 269.845
• Volume: 616.375
• Hydrophobic surface: 783.472
• Hydrophilic surface: 178.831

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