NCID-ZINC04919127

MMsINC code: MMs02416231

• Type: Neutral
• Formula: C₂₃H₄₁N₅O₇
• SMILES: OC(C(N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)N(C(C(C)C)C(O)=O)C)C)C
• InChI: InChI=1/C23H41N5O7/c1-12(2)18(25-20(31)17(24)14(5)29)22(33)28-10-8-9-15(28)21(32)26(6)11-16(30)27(7)19(13(3)4)23(34)35/h12-15,17-19,29H,8-11,24H2,1-7H3,(H,25,31)(H,34,35)/t14-,15+,17-,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=168.709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.609 g/mol
• logS: -1.7886
• SlogP: -1.1477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0900382
• Sterimol/B1: 2.5569
• Sterimol/B2: 5.43447
• Sterimol/B3: 6.10397
• Sterimol/B4: 8.05989
• Sterimol/L: 18.7922

Surface and Volume Properties

• Accessible surface: 793.82
• Positive charged surface: 582.344
• Negative charged surface: 211.477
• Volume: 480.375
• Hydrophobic surface: 463.092
• Hydrophilic surface: 330.728

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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