ENAMINE-ZINC03600709

MMsINC code: MMs01521066

• Type: Neutral
• Formula: C₂₁H₁₈N₄O₃
• SMILES: O=C1N(CC(=O)Nc2cc(ccc2)C#N)C(=O)NC12CCCc1c2cccc1
• InChI: InChI=1/C21H18N4O3/c22-12-14-5-3-8-16(11-14)23-18(26)13-25-19(27)21(24-20(25)28)10-4-7-15-6-1-2-9-17(15)21/h1-3,5-6,8-9,11H,4,7,10,13H2,(H,23,26)(H,24,28)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=68.2522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.4 g/mol
• logS: -5.05061
• SlogP: 2.59185
• Reactive groups: 0

Topological Properties

• Globularity: 0.0516378
• Sterimol/B1: 2.45715
• Sterimol/B2: 3.36435
• Sterimol/B3: 5.34048
• Sterimol/B4: 7.14754
• Sterimol/L: 17.5889

Surface and Volume Properties

• Accessible surface: 620.29
• Positive charged surface: 355.067
• Negative charged surface: 265.223
• Volume: 344
• Hydrophobic surface: 417.581
• Hydrophilic surface: 202.709

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