MMsINC Database Search


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MMsINC code: MMs02067749

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O=C1N(C=CC=C1C(=O)Nc1ccccc1C(OC)=O)Cc1ccc(cc1)C

InChI:

InChI=1/C22H20N2O4/c1-15-9-11-16(12-10-15)14-24-13-5-7-18(21(24)26)20(25)23-19-8-4-3-6-17(19)22(27)28-2/h3-13H,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0446 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.21392	SlogP: 3.46902	Reactive groups: 0

Topological Properties
Globularity: 0.172215	Sterimol/B1: 2.36275	Sterimol/B2: 3.8512	Sterimol/B3: 6.9358
Sterimol/B4: 7.61633	Sterimol/L: 16.5195

Surface and Volume Properties
Accessible surface: 647.343	Positive charged surface: 415.354	Negative charged surface: 231.989	Volume: 358.75
Hydrophobic surface: 573.087	Hydrophilic surface: 74.256

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.