NCID-ZINC05386578

MMsINC code: MMs02457740

• Type: Neutral
• Formula: C₂₂H₃₁N₇O₆
• SMILES: O1C(C2OC(OC2C1n1c2N=CNC(=O)c2nc1)(C)C)C(=O)NCCNC(=O)NC1CCCCC1
• InChI: InChI=1/C22H31N7O6/c1-22(2)34-14-15(19(31)23-8-9-24-21(32)28-12-6-4-3-5-7-12)33-20(16(14)35-22)29-11-27-13-17(29)25-10-26-18(13)30/h10-12,14-16,20H,3-9H2,1-2H3,(H,23,31)(H2,24,28,32)(H,25,26,30)/t14-,15+,16+,20-/m1/s1

Potential Energy
Epot(MMFF94)=78.9512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.533 g/mol
• logS: -4.02435
• SlogP: 0.5474
• Reactive groups: 1

Topological Properties

• Globularity: 0.0531257
• Sterimol/B1: 2.17202
• Sterimol/B2: 3.71199
• Sterimol/B3: 5.49932
• Sterimol/B4: 8.49847
• Sterimol/L: 23.2164

Surface and Volume Properties

• Accessible surface: 804.564
• Positive charged surface: 591.013
• Negative charged surface: 213.552
• Volume: 441
• Hydrophobic surface: 488.012
• Hydrophilic surface: 316.552

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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