PUBCHEM-ZINC00890482

MMsINC code: MMs02741496

• Type: Neutral
• Formula: C₁₉H₂₀N₄O₃
• SMILES: O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)\C=C(\C(=O)N)/C#N
• InChI: InChI=1/C19H20N4O3/c20-9-13(19(21)25)8-14-11-23(17-6-2-1-5-16(14)17)12-18(24)22-10-15-4-3-7-26-15/h1-2,5-6,8,11,15H,3-4,7,10,12H2,(H2,21,25)(H,22,24)/b13-8+/t15-/m1/s1

Potential Energy
Epot(MMFF94)=71.7491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.394 g/mol
• logS: -3.58128
• SlogP: 1.59518
• Reactive groups: 1

Topological Properties

• Globularity: 0.044783
• Sterimol/B1: 2.8502
• Sterimol/B2: 2.9101
• Sterimol/B3: 4.22142
• Sterimol/B4: 10.0438
• Sterimol/L: 17.4128

Surface and Volume Properties

• Accessible surface: 628.436
• Positive charged surface: 400.864
• Negative charged surface: 222.506
• Volume: 334.25
• Hydrophobic surface: 418.709
• Hydrophilic surface: 209.727

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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