PUBCHEM-ZINC03874329

MMsINC code: MMs03082278

• Type: Neutral
• Formula: C₂₁H₂₃N₅O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(cc1)CCc1c2-c(nc([nH]c2C)N)nc1)CCC(O)=O
• InChI: InChI=1/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=86.881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.445 g/mol
• logS: -4.85006
• SlogP: 1.63306
• Reactive groups: 0

Topological Properties

• Globularity: 0.04617
• Sterimol/B1: 3.66297
• Sterimol/B2: 4.25411
• Sterimol/B3: 4.47066
• Sterimol/B4: 6.78133
• Sterimol/L: 19.9788

Surface and Volume Properties

• Accessible surface: 703.306
• Positive charged surface: 429.059
• Negative charged surface: 269.92
• Volume: 388
• Hydrophobic surface: 328.369
• Hydrophilic surface: 374.937

Pharmacophoric Properties

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