ASINEX-ZINC02067641

MMsINC code: MMs00262820

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=71.6142 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: 0.0298666
• Sterimol/B1: 3.13327
• Sterimol/B2: 3.42454
• Sterimol/B3: 3.69518
• Sterimol/B4: 9.89684
• Sterimol/L: 19.3308

Surface and Volume Properties

• Accessible surface: 706.145
• Positive charged surface: 441.781
• Negative charged surface: 264.365
• Volume: 371
• Hydrophobic surface: 509.645
• Hydrophilic surface: 196.5

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