MMsINC Database Search


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MMsINC code: MMs01792178

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C/1N2C(Cc3c(C2)cccc3)C(=O)N\C\1=C/c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O2/c1-13-6-8-14(9-7-13)10-17-20(24)22-12-16-5-3-2-4-15(16)11-18(22)19(23)21-17/h2-10,18H,11-12H2,1H3,(H,21,23)/b17-10-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.026 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.74349	SlogP: 2.68559	Reactive groups: 0

Topological Properties
Globularity: 0.0331429	Sterimol/B1: 2.63014	Sterimol/B2: 3.1412	Sterimol/B3: 3.96611
Sterimol/B4: 5.43214	Sterimol/L: 17.8196

Surface and Volume Properties
Accessible surface: 564.012	Positive charged surface: 324.704	Negative charged surface: 239.307	Volume: 309.75
Hydrophobic surface: 476.324	Hydrophilic surface: 87.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.