MMsINC Database Search


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MMsINC code: MMs00284160

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(C)c(NC(=O)c3cc(ccc3)C)cc1)cccc2

InChI:

InChI=1/C22H18N2O2/c1-14-6-5-7-16(12-14)21(25)23-18-11-10-17(13-15(18)2)22-24-19-8-3-4-9-20(19)26-22/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8055 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.30493	SlogP: 5.36394	Reactive groups: 0

Topological Properties
Globularity: 0.0075792	Sterimol/B1: 2.43539	Sterimol/B2: 2.53636	Sterimol/B3: 3.11014
Sterimol/B4: 7.10667	Sterimol/L: 20.4327

Surface and Volume Properties
Accessible surface: 613.366	Positive charged surface: 350.702	Negative charged surface: 262.664	Volume: 333.5
Hydrophobic surface: 546.595	Hydrophilic surface: 66.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.