IBS-ZINC02449738

MMsINC code: MMs01868072

• Type: Neutral
• Formula: C₂₅H₂₇N₅O₆
• SMILES: O(CC(O)Cn1c2c(nc1NC(Cc1ccccc1)C(O)=O)N(C)C(=O)NC2=O)c1ccc(cc1)C
• InChI: InChI=1/C25H27N5O6/c1-15-8-10-18(11-9-15)36-14-17(31)13-30-20-21(29(2)25(35)28-22(20)32)27-24(30)26-19(23(33)34)12-16-6-4-3-5-7-16/h3-11,17,19,31H,12-14H2,1-2H3,(H,26,27)(H,33,34)(H,28,32,35)/t17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=59.3656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.52 g/mol
• logS: -5.13383
• SlogP: 2.30519
• Reactive groups: 0

Topological Properties

• Globularity: 0.133617
• Sterimol/B1: 4.83816
• Sterimol/B2: 5.08512
• Sterimol/B3: 6.35457
• Sterimol/B4: 8.50528
• Sterimol/L: 18.5569

Surface and Volume Properties

• Accessible surface: 789.941
• Positive charged surface: 498.778
• Negative charged surface: 291.163
• Volume: 450.75
• Hydrophobic surface: 552.71
• Hydrophilic surface: 237.231

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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