ASINEX-ZINC02067640

MMsINC code: MMs00262819

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC(=O)N)C(=O)Nc1cc(C)c(cc1)C
• InChI: InChI=1/C21H25N3O4/c1-14-8-9-17(12-15(14)2)23-20(26)18(10-11-19(22)25)24-21(27)28-13-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3,(H2,22,25)(H,23,26)(H,24,27)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=73.1652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.448 g/mol
• logS: -4.91435
• SlogP: 3.06884
• Reactive groups: 0

Topological Properties

• Globularity: 0.032555
• Sterimol/B1: 3.04898
• Sterimol/B2: 3.33636
• Sterimol/B3: 3.88752
• Sterimol/B4: 9.76925
• Sterimol/L: 19.5701

Surface and Volume Properties

• Accessible surface: 704.402
• Positive charged surface: 437.553
• Negative charged surface: 266.849
• Volume: 368.375
• Hydrophobic surface: 510.139
• Hydrophilic surface: 194.263

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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