MMsINC Database Search


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MMsINC code: MMs02691536

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2cc(ccc2nc1-c1ccc(NC(=O)c2cc(ccc2)C)cc1)C

InChI:

InChI=1/C22H18N2O2/c1-14-4-3-5-17(12-14)21(25)23-18-9-7-16(8-10-18)22-24-19-11-6-15(2)13-20(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)=92.0613 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.61838	SlogP: 5.36394	Reactive groups: 0

Topological Properties
Globularity: 0.00842213	Sterimol/B1: 2.42052	Sterimol/B2: 2.53348	Sterimol/B3: 3.26051
Sterimol/B4: 6.40469	Sterimol/L: 21.203

Surface and Volume Properties
Accessible surface: 624.935	Positive charged surface: 358.652	Negative charged surface: 266.283	Volume: 335.625
Hydrophobic surface: 552.557	Hydrophilic surface: 72.378

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.