NCID-ZINC05011594

MMsINC code: MMs02427775

• Type: Neutral
• Formula: C₂₂H₂₃N₅O₆
• SMILES: O=C1NC(=Nc2c1cc(cc2)CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C22H23N5O6/c1-27(11-12-2-7-16-15(10-12)20(31)26-22(23)25-16)14-5-3-13(4-6-14)19(30)24-17(21(32)33)8-9-18(28)29/h2-7,10,17H,8-9,11H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=64.7481 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.455 g/mol
• logS: -4.05547
• SlogP: 1.3268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0904735
• Sterimol/B1: 2.49359
• Sterimol/B2: 3.76808
• Sterimol/B3: 6.0006
• Sterimol/B4: 9.29154
• Sterimol/L: 18.8837

Surface and Volume Properties

• Accessible surface: 728.031
• Positive charged surface: 458.892
• Negative charged surface: 269.138
• Volume: 403.5
• Hydrophobic surface: 339.651
• Hydrophilic surface: 388.38

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0