ANALYTICONDISCOVERY-ZINC03840460

MMsINC code: MMs00027258

• Type: Neutral
• Formula: C₂₇H₂₆N₄O₅
• SMILES: O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4cccnc4)C3)C2=O)cc1
• InChI: InChI=1/C27H26N4O5/c1-35-19-6-7-20(24(14-19)36-2)16-5-8-22-21(12-16)27(34)31-11-9-18(13-23(31)26(33)30-22)29-25(32)17-4-3-10-28-15-17/h3-8,10,12,14-15,18,23H,9,11,13H2,1-2H3,(H,29,32)(H,30,33)/t18-,23-/m0/s1

Potential Energy
Epot(MMFF94)=152.374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.528 g/mol
• logS: -5.5378
• SlogP: 3.1211
• Reactive groups: 0

Topological Properties

• Globularity: 0.0631721
• Sterimol/B1: 2.2232
• Sterimol/B2: 3.04479
• Sterimol/B3: 6.12395
• Sterimol/B4: 7.75769
• Sterimol/L: 23.7594

Surface and Volume Properties

• Accessible surface: 773.085
• Positive charged surface: 544.565
• Negative charged surface: 223.733
• Volume: 449.125
• Hydrophobic surface: 624.247
• Hydrophilic surface: 148.838

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0