PUBCHEM-ZINC05423795

MMsINC code: MMs03265428

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=72.0179 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: 0.0750983
• Sterimol/B1: 2.33886
• Sterimol/B2: 4.85879
• Sterimol/B3: 6.33154
• Sterimol/B4: 7.01365
• Sterimol/L: 18.9243

Surface and Volume Properties

• Accessible surface: 697.908
• Positive charged surface: 472.469
• Negative charged surface: 225.439
• Volume: 385.75
• Hydrophobic surface: 445.269
• Hydrophilic surface: 252.639

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