MMsINC Database Search


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MMsINC code: MMs02660996

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

Oc1ccccc1C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C

InChI:

InChI=1/C21H16N2O2/c1-14-7-6-8-15(13-14)23-20(17-10-3-5-12-19(17)24)22-18-11-4-2-9-16(18)21(23)25/h2-13,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.382 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.78919	SlogP: 4.43932	Reactive groups: 0

Topological Properties
Globularity: 0.156051	Sterimol/B1: 2.42857	Sterimol/B2: 3.4504	Sterimol/B3: 6.20679
Sterimol/B4: 6.79135	Sterimol/L: 13.881

Surface and Volume Properties
Accessible surface: 544.556	Positive charged surface: 326.055	Negative charged surface: 218.501	Volume: 315.5
Hydrophobic surface: 480.198	Hydrophilic surface: 64.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.