ANALYTICONDISCOVERY-ZINC03839805

MMsINC code: MMs00026790

• Type: Neutral
• Formula: C₂₂H₂₆N₄O₄
• SMILES: O(C)c1ccc(cc1)CC1NC(=O)C2N(CCC(NC(=O)c3n(ccc3)C)C2)C1=O
• InChI: InChI=1/C22H26N4O4/c1-25-10-3-4-18(25)20(27)23-15-9-11-26-19(13-15)21(28)24-17(22(26)29)12-14-5-7-16(30-2)8-6-14/h3-8,10,15,17,19H,9,11-13H2,1-2H3,(H,23,27)(H,24,28)/t15-,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=105.182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.474 g/mol
• logS: -2.84128
• SlogP: 1.22337
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487362
• Sterimol/B1: 2.45475
• Sterimol/B2: 4.17884
• Sterimol/B3: 4.68901
• Sterimol/B4: 5.48449
• Sterimol/L: 22.1147

Surface and Volume Properties

• Accessible surface: 690.188
• Positive charged surface: 472.372
• Negative charged surface: 217.816
• Volume: 387.75
• Hydrophobic surface: 543.259
• Hydrophilic surface: 146.929

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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