MMsINC Database Search


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MMsINC code: MMs00721901

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.343 kcal/mol

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

Topological Properties
Globularity: 0.0254479	Sterimol/B1: 2.43818	Sterimol/B2: 4.35121	Sterimol/B3: 4.5426
Sterimol/B4: 6.38856	Sterimol/L: 19.6638

Surface and Volume Properties
Accessible surface: 610.881	Positive charged surface: 333.452	Negative charged surface: 277.429	Volume: 325.5
Hydrophobic surface: 535.427	Hydrophilic surface: 75.454

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.