ANALYTICONDISCOVERY-ZINC03839304

MMsINC code: MMs00026502

• Type: Neutral
• Formula: C₂₆H₃₄N₄O₅
• SMILES: O(C)c1ccccc1CC(=O)N1C2C(NC(=O)C3N(CC(NC(=O)C4CCCCC4)C3)C2=O)CC1
• InChI: InChI=1/C26H34N4O5/c1-35-21-10-6-5-9-17(21)13-22(31)29-12-11-19-23(29)26(34)30-15-18(14-20(30)25(33)28-19)27-24(32)16-7-3-2-4-8-16/h5-6,9-10,16,18-20,23H,2-4,7-8,11-15H2,1H3,(H,27,32)(H,28,33)/t18-,19-,20+,23-/m0/s1

Potential Energy
Epot(MMFF94)=189.937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.581 g/mol
• logS: -4.65317
• SlogP: 1.00297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0519812
• Sterimol/B1: 2.3527
• Sterimol/B2: 3.05386
• Sterimol/B3: 6.39931
• Sterimol/B4: 10.2938
• Sterimol/L: 19.4085

Surface and Volume Properties

• Accessible surface: 780.326
• Positive charged surface: 595.385
• Negative charged surface: 184.941
• Volume: 455.75
• Hydrophobic surface: 661.25
• Hydrophilic surface: 119.076

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 0