MMsINC Database Search


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MMsINC code: MMs01645546

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C)c1ccc(NC(C(=O)Nc2cc(ccc2)C(=O)C)c2ccccc2)cc1

InChI:

InChI=1/C23H22N2O3/c1-16(26)18-9-6-10-20(15-18)25-23(27)22(17-7-4-3-5-8-17)24-19-11-13-21(28-2)14-12-19/h3-15,22,24H,1-2H3,(H,25,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.743 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.30832	SlogP: 4.7852	Reactive groups: 0

Topological Properties
Globularity: 0.0751576	Sterimol/B1: 2.53847	Sterimol/B2: 3.77913	Sterimol/B3: 4.16238
Sterimol/B4: 9.41965	Sterimol/L: 18.4561

Surface and Volume Properties
Accessible surface: 673.334	Positive charged surface: 406.877	Negative charged surface: 266.457	Volume: 370.125
Hydrophobic surface: 584.003	Hydrophilic surface: 89.331

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.