PUBCHEM-ZINC06910733

MMsINC code: MMs03900612

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)C)C(CC)C
• InChI: InChI=1/C20H27N3O4/c1-6-12(3)17(20(26)27)22-18(24)13(4)21-19(25)16-10-14-9-11(2)7-8-15(14)23(16)5/h7-10,12-13,17H,6H2,1-5H3,(H,21,25)(H,22,24)(H,26,27)/t12-,13-,17+/m1/s1

Potential Energy
Epot(MMFF94)=64.2006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.453 g/mol
• logS: -4.08335
• SlogP: 2.57972
• Reactive groups: 0

Topological Properties

• Globularity: 0.0612882
• Sterimol/B1: 2.57295
• Sterimol/B2: 4.35723
• Sterimol/B3: 5.35638
• Sterimol/B4: 6.96792
• Sterimol/L: 19.2439

Surface and Volume Properties

• Accessible surface: 664.881
• Positive charged surface: 415.48
• Negative charged surface: 244.205
• Volume: 368.125
• Hydrophobic surface: 463.304
• Hydrophilic surface: 201.577

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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