MMsINC Database Search


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MMsINC code: MMs02685871

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1CC(CC(Nc2ccc(NC(=O)C)cc2)=C1)c1ccccc1

InChI:

InChI=1/C20H20N2O2/c1-14(23)21-17-7-9-18(10-8-17)22-19-11-16(12-20(24)13-19)15-5-3-2-4-6-15/h2-10,13,16,22H,11-12H2,1H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8384 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.91012	SlogP: 4.0875	Reactive groups: 1

Topological Properties
Globularity: 0.0868656	Sterimol/B1: 3.41299	Sterimol/B2: 3.7436	Sterimol/B3: 3.88988
Sterimol/B4: 7.46567	Sterimol/L: 15.8759

Surface and Volume Properties
Accessible surface: 587.749	Positive charged surface: 346.705	Negative charged surface: 241.044	Volume: 318.25
Hydrophobic surface: 472.277	Hydrophilic surface: 115.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.