NCID-ZINC05663167

MMsINC code: MMs02484113

• Type: Neutral
• Formula: C₂₂H₂₆N₆O₇
• SMILES: O1C(CO)C(O)CC1n1c2nc(nc(OCCc3ccc([N+](=O)[O-])cc3)c2nc1)NC(=O)C(C)C
• InChI: InChI=1/C22H26N6O7/c1-12(2)20(31)25-22-24-19-18(23-11-27(19)17-9-15(30)16(10-29)35-17)21(26-22)34-8-7-13-3-5-14(6-4-13)28(32)33/h3-6,11-12,15-17,29-30H,7-10H2,1-2H3,(H,24,25,26,31)/t15-,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=116.818 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.485 g/mol
• logS: -5.53082
• SlogP: 1.68667
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437374
• Sterimol/B1: 2.48563
• Sterimol/B2: 2.65013
• Sterimol/B3: 4.80096
• Sterimol/B4: 10.1404
• Sterimol/L: 21.0206

Surface and Volume Properties

• Accessible surface: 791.666
• Positive charged surface: 518.284
• Negative charged surface: 273.383
• Volume: 426
• Hydrophobic surface: 465.438
• Hydrophilic surface: 326.228

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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