MMsINC Database Search


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MMsINC code: MMs00597903

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(c1cc(C)c(cc1)C)c1ccc(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C20H18N2O2/c1-14-3-6-19(13-15(14)2)24-18-7-4-17(5-8-18)22-20(23)16-9-11-21-12-10-16/h3-13H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.796 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.82728	SlogP: 4.74304	Reactive groups: 0

Topological Properties
Globularity: 0.0525001	Sterimol/B1: 2.10587	Sterimol/B2: 3.20015	Sterimol/B3: 4.3379
Sterimol/B4: 5.94955	Sterimol/L: 18.5843

Surface and Volume Properties
Accessible surface: 590.571	Positive charged surface: 367.974	Negative charged surface: 222.597	Volume: 316.25
Hydrophobic surface: 535.601	Hydrophilic surface: 54.97

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.