ANALYTICONDISCOVERY-ZINC05398117

MMsINC code: MMs00036130

• Type: Neutral
• Formula: C₂₂H₃₁N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)NC1CCCCC1)C)C
• InChI: InChI=1/C22H31N5O5/c1-15(21(30)32-2)24-19(28)18-14-26(20(29)16-7-6-10-23-13-16)11-12-27(18)22(31)25-17-8-4-3-5-9-17/h6-7,10,13,15,17-18H,3-5,8-9,11-12,14H2,1-2H3,(H,24,28)(H,25,31)/t15-,18-/m1/s1

Potential Energy
Epot(MMFF94)=141.408 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.52 g/mol
• logS: -2.60261
• SlogP: 0.928
• Reactive groups: 0

Topological Properties

• Globularity: 0.0617761
• Sterimol/B1: 3.4445
• Sterimol/B2: 3.54256
• Sterimol/B3: 6.44591
• Sterimol/B4: 9.73532
• Sterimol/L: 16.9937

Surface and Volume Properties

• Accessible surface: 736.878
• Positive charged surface: 570.707
• Negative charged surface: 166.171
• Volume: 418.375
• Hydrophobic surface: 590.576
• Hydrophilic surface: 146.302

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1