PUBCHEM-ZINC05920464

MMsINC code: MMs03443775

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)Nc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1/C19H21N3O4/c1-13(20-19(26)21-15-10-6-3-7-11-15)17(23)22-16(18(24)25)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,22,23)(H,24,25)(H2,20,21,26)/t13-,16+/m1/s1

Potential Energy
Epot(MMFF94)=68.1514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.394 g/mol
• logS: -3.75318
• SlogP: 2.00867
• Reactive groups: 0

Topological Properties

• Globularity: 0.0596099
• Sterimol/B1: 2.64257
• Sterimol/B2: 4.23123
• Sterimol/B3: 4.36355
• Sterimol/B4: 7.48394
• Sterimol/L: 17.8121

Surface and Volume Properties

• Accessible surface: 626.837
• Positive charged surface: 365.906
• Negative charged surface: 260.931
• Volume: 340
• Hydrophobic surface: 437.224
• Hydrophilic surface: 189.613

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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