PUBCHEM-ZINC05423788

MMsINC code: MMs03265422

• Type: Neutral
• Formula: C₂₀H₂₇N₅O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C20H27N5O4/c1-13(2)8-16(18(21)26)24-19(27)17(9-15-10-22-12-23-15)25-20(28)29-11-14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H2,21,26)(H,22,23)(H,24,27)(H,25,28)/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=68.0126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.467 g/mol
• logS: -4.20489
• SlogP: 1.52977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0723315
• Sterimol/B1: 3.7153
• Sterimol/B2: 4.6308
• Sterimol/B3: 4.7137
• Sterimol/B4: 6.7792
• Sterimol/L: 18.9059

Surface and Volume Properties

• Accessible surface: 700.861
• Positive charged surface: 468.805
• Negative charged surface: 232.056
• Volume: 385.625
• Hydrophobic surface: 450.709
• Hydrophilic surface: 250.152

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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