PUBCHEM-ZINC03872649

MMsINC code: MMs03081378

• Type: Neutral
• Formula: C₂₀H₂₂N₆O₆
• SMILES: o1cc(c2c1nc(nc2N)N)CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=49.0438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.432 g/mol
• logS: -4.76914
• SlogP: 1.3378
• Reactive groups: 0

Topological Properties

• Globularity: 0.0739853
• Sterimol/B1: 2.3645
• Sterimol/B2: 2.91634
• Sterimol/B3: 5.34749
• Sterimol/B4: 10.1294
• Sterimol/L: 18.1883

Surface and Volume Properties

• Accessible surface: 710.104
• Positive charged surface: 452.3
• Negative charged surface: 252.338
• Volume: 387.375
• Hydrophobic surface: 282.652
• Hydrophilic surface: 427.452

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 1