NCID-ZINC01565328

MMsINC code: MMs02226904

• Type: Neutral
• Formula: C₂₂H₂₃N₅O₆
• SMILES: O=C1NC(=Nc2c1c(C)c(NCc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)cc2)N
• InChI: InChI=1/C22H23N5O6/c1-11-14(6-7-15-18(11)20(31)27-22(23)26-15)24-10-12-2-4-13(5-3-12)19(30)25-16(21(32)33)8-9-17(28)29/h2-7,16,24H,8-10H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,23,26,27,31)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=55.6409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.455 g/mol
• logS: -4.08499
• SlogP: 1.61092
• Reactive groups: 0

Topological Properties

• Globularity: 0.03932
• Sterimol/B1: 3.47924
• Sterimol/B2: 3.53657
• Sterimol/B3: 5.141
• Sterimol/B4: 6.98516
• Sterimol/L: 22.0322

Surface and Volume Properties

• Accessible surface: 737.166
• Positive charged surface: 454.548
• Negative charged surface: 282.617
• Volume: 401.875
• Hydrophobic surface: 358.767
• Hydrophilic surface: 378.399

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0