MMsINC Database Search


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MMsINC code: MMs00121713

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)c2ccccc2)cc1)c1cc(ccc1)C

InChI:

InChI=1/C21H18N2O2/c1-15-6-5-9-17(14-15)21(25)23-19-12-10-18(11-13-19)22-20(24)16-7-3-2-4-8-16/h2-14H,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.326 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.79878	SlogP: 4.49962	Reactive groups: 0

Topological Properties
Globularity: 0.0178896	Sterimol/B1: 2.18259	Sterimol/B2: 2.31491	Sterimol/B3: 3.71272
Sterimol/B4: 6.28431	Sterimol/L: 20.8454

Surface and Volume Properties
Accessible surface: 613.889	Positive charged surface: 335.605	Negative charged surface: 278.284	Volume: 327.125
Hydrophobic surface: 541.672	Hydrophilic surface: 72.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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.