MMsINC Database Search


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MMsINC code: MMs02691033

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H18N2O2/c1-15(16-8-3-2-4-9-16)23-22(25)18-14-20(21-12-7-13-26-21)24-19-11-6-5-10-17(18)19/h2-15H,1H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9058 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.17729	SlogP: 5.0813	Reactive groups: 0

Topological Properties
Globularity: 0.0563747	Sterimol/B1: 2.04782	Sterimol/B2: 4.80341	Sterimol/B3: 5.32784
Sterimol/B4: 8.62344	Sterimol/L: 15.1916

Surface and Volume Properties
Accessible surface: 627.186	Positive charged surface: 327.687	Negative charged surface: 293.011	Volume: 335.625
Hydrophobic surface: 552.689	Hydrophilic surface: 74.497

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.