MMsINC Database Search


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MMsINC code: MMs00514550

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

Oc1ccc(NC(=O)c2ccc(NC(=O)c3cc(ccc3)C)cc2)cc1

InChI:

InChI=1/C21H18N2O3/c1-14-3-2-4-16(13-14)21(26)23-17-7-5-15(6-8-17)20(25)22-18-9-11-19(24)12-10-18/h2-13,24H,1H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.251 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -5.43683	SlogP: 4.20522	Reactive groups: 0

Topological Properties
Globularity: 0.00829943	Sterimol/B1: 2.37746	Sterimol/B2: 2.62237	Sterimol/B3: 2.83683
Sterimol/B4: 6.6324	Sterimol/L: 21.1424

Surface and Volume Properties
Accessible surface: 623.26	Positive charged surface: 346.505	Negative charged surface: 276.755	Volume: 332.5
Hydrophobic surface: 499.22	Hydrophilic surface: 124.04

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.