PUBCHEM-ZINC00890486

MMsINC code: MMs02741499

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=75.0025 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: 0.0600471
• Sterimol/B1: 2.439
• Sterimol/B2: 3.55866
• Sterimol/B3: 3.73755
• Sterimol/B4: 8.95581
• Sterimol/L: 18.2358

Surface and Volume Properties

• Accessible surface: 636.653
• Positive charged surface: 422.589
• Negative charged surface: 210.259
• Volume: 335.875
• Hydrophobic surface: 423.31
• Hydrophilic surface: 213.343

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