MMsINC Database Search


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MMsINC code: MMs01067944

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C)c1ccc(NC(=O)Cn2c(cc(C(=O)C)c2C)-c2ccccc2)cc1

InChI:

InChI=1/C22H22N2O3/c1-15-20(16(2)25)13-21(17-7-5-4-6-8-17)24(15)14-22(26)23-18-9-11-19(27-3)12-10-18/h4-13H,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.405 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.78976	SlogP: 4.57982	Reactive groups: 0

Topological Properties
Globularity: 0.127161	Sterimol/B1: 2.50552	Sterimol/B2: 2.88168	Sterimol/B3: 5.83185
Sterimol/B4: 9.88596	Sterimol/L: 16.6404

Surface and Volume Properties
Accessible surface: 632.684	Positive charged surface: 389.296	Negative charged surface: 243.388	Volume: 359
Hydrophobic surface: 552.648	Hydrophilic surface: 80.036

Pharmacophoric Properties
Hydrogen bond donors: 1	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.