MMsINC Database Search


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MMsINC code: MMs00785547

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CCCC)c1ccc(cc1)C(=O)Nc1cc2c(NC(=CC2=O)C)cc1

InChI:

InChI=1/C21H22N2O3/c1-3-4-11-26-17-8-5-15(6-9-17)21(25)23-16-7-10-19-18(13-16)20(24)12-14(2)22-19/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8847 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.27839	SlogP: 4.6298	Reactive groups: 1

Topological Properties
Globularity: 0.0125478	Sterimol/B1: 2.48115	Sterimol/B2: 3.42777	Sterimol/B3: 3.81835
Sterimol/B4: 5.0961	Sterimol/L: 22.5094

Surface and Volume Properties
Accessible surface: 651.789	Positive charged surface: 406.164	Negative charged surface: 245.625	Volume: 343
Hydrophobic surface: 524.394	Hydrophilic surface: 127.395

Pharmacophoric Properties
Hydrogen bond donors: 2	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.