NCID-ZINC01576367

MMsINC code: MMs02234937

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₄
• SMILES: o1cccc1\C=C\C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C19H21N3O4/c1-13(21-17(23)10-9-15-8-5-11-26-15)19(25)22-16(18(20)24)12-14-6-3-2-4-7-14/h2-11,13,16H,12H2,1H3,(H2,20,24)(H,21,23)(H,22,25)/b10-9+/t13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=64.0454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.394 g/mol
• logS: -4.39611
• SlogP: 1.01027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0685702
• Sterimol/B1: 2.60305
• Sterimol/B2: 4.15924
• Sterimol/B3: 5.39244
• Sterimol/B4: 7.567
• Sterimol/L: 18.3475

Surface and Volume Properties

• Accessible surface: 637.901
• Positive charged surface: 350.771
• Negative charged surface: 287.13
• Volume: 340.75
• Hydrophobic surface: 449.651
• Hydrophilic surface: 188.25

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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