MMsINC Database Search


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MMsINC code: MMs00535658

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O(C)c1ccc(NC(=O)c2ccc(\N=C\c3ccccc3O)cc2)cc1

InChI:

InChI=1/C21H18N2O3/c1-26-19-12-10-18(11-13-19)23-21(25)15-6-8-17(9-7-15)22-14-16-4-2-3-5-20(16)24/h2-14,24H,1H3,(H,23,25)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.292 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.96804	SlogP: 4.4037	Reactive groups: 0

Topological Properties
Globularity: 0.00816797	Sterimol/B1: 2.4596	Sterimol/B2: 3.00105	Sterimol/B3: 3.37174
Sterimol/B4: 4.84525	Sterimol/L: 22.5095

Surface and Volume Properties
Accessible surface: 631.677	Positive charged surface: 389.414	Negative charged surface: 242.262	Volume: 333.625
Hydrophobic surface: 534.143	Hydrophilic surface: 97.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.