NCID-ZINC01602919

MMsINC code: MMs02255667

• Type: Neutral
• Formula: C₂₂H₂₁N₃O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(Nc2nc3c(cccc3)c(c2)C)cc1)CCC(O)=O
• InChI: InChI=1/C22H21N3O5/c1-13-12-19(24-17-5-3-2-4-16(13)17)23-15-8-6-14(7-9-15)21(28)25-18(22(29)30)10-11-20(26)27/h2-9,12,18H,10-11H2,1H3,(H,23,24)(H,25,28)(H,26,27)(H,29,30)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=91.8394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.426 g/mol
• logS: -4.60042
• SlogP: 3.33462
• Reactive groups: 0

Topological Properties

• Globularity: 0.0224069
• Sterimol/B1: 2.70084
• Sterimol/B2: 3.14647
• Sterimol/B3: 3.40334
• Sterimol/B4: 7.47385
• Sterimol/L: 19.2561

Surface and Volume Properties

• Accessible surface: 681.752
• Positive charged surface: 389.458
• Negative charged surface: 287.685
• Volume: 373.75
• Hydrophobic surface: 431.262
• Hydrophilic surface: 250.49

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1