IBS-ZINC02202013

MMsINC code: MMs01800934

• Type: Neutral
• Formula: C₂₂H₃₁N₅O₅
• SMILES: O(CC(O)Cn1c2c(nc1NCCCOC(C)C)N(C)C(=O)NC2=O)c1cc(ccc1)C
• InChI: InChI=1/C22H31N5O5/c1-14(2)31-10-6-9-23-21-24-19-18(20(29)25-22(30)26(19)4)27(21)12-16(28)13-32-17-8-5-7-15(3)11-17/h5,7-8,11,14,16,28H,6,9-10,12-13H2,1-4H3,(H,23,24)(H,25,29,30)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=20.5265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.52 g/mol
• logS: -4.30745
• SlogP: 2.42442
• Reactive groups: 0

Topological Properties

• Globularity: 0.066984
• Sterimol/B1: 2.35444
• Sterimol/B2: 3.15592
• Sterimol/B3: 5.92438
• Sterimol/B4: 12.8723
• Sterimol/L: 18.6874

Surface and Volume Properties

• Accessible surface: 797.484
• Positive charged surface: 569.492
• Negative charged surface: 227.992
• Volume: 427.875
• Hydrophobic surface: 575.159
• Hydrophilic surface: 222.325

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0