NCID-ZINC05369071

MMsINC code: MMs02455253

• Type: Neutral
• Formula: C₂₄H₃₉N₅O₇
• SMILES: O1C(C)C(N)C(=O)NC(C(C)C)C(=O)N2C(CC(=O)CC2)C(=O)N(CC(=O)N(C)C(C(C)C)C1=O)C
• InChI: InChI=1/C24H39N5O7/c1-12(2)19-23(34)29-9-8-15(30)10-16(29)22(33)27(6)11-17(31)28(7)20(13(3)4)24(35)36-14(5)18(25)21(32)26-19/h12-14,16,18-20H,8-11,25H2,1-7H3,(H,26,32)/t14-,16+,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=230.669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.604 g/mol
• logS: -2.24396
• SlogP: -1.0987
• Reactive groups: 0

Topological Properties

• Globularity: 0.121221
• Sterimol/B1: 2.89937
• Sterimol/B2: 2.99189
• Sterimol/B3: 5.23848
• Sterimol/B4: 9.4821
• Sterimol/L: 16.5979

Surface and Volume Properties

• Accessible surface: 687.804
• Positive charged surface: 498.1
• Negative charged surface: 189.705
• Volume: 475
• Hydrophobic surface: 443.868
• Hydrophilic surface: 243.936

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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