MMsINC Database Search


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MMsINC code: MMs00216363

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C1N(c2ccc(cc2C)C)C(=O)c2c3c1ccc(N(C)C)c3ccc2

InChI:

InChI=1/C22H20N2O2/c1-13-8-10-18(14(2)12-13)24-21(25)16-7-5-6-15-19(23(3)4)11-9-17(20(15)16)22(24)26/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.383 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.19827	SlogP: 4.32324	Reactive groups: 0

Topological Properties
Globularity: 0.0821894	Sterimol/B1: 3.56333	Sterimol/B2: 3.77471	Sterimol/B3: 4.87082
Sterimol/B4: 6.16289	Sterimol/L: 17.1971

Surface and Volume Properties
Accessible surface: 586.635	Positive charged surface: 372.417	Negative charged surface: 205.118	Volume: 338.875
Hydrophobic surface: 539.734	Hydrophilic surface: 46.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.