MMsINC Database Search


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MMsINC code: MMs00776004

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C22H22N2O3/c1-26-20-13-8-16(14-21(20)27-2)15-22(25)24-19-11-9-18(10-12-19)23-17-6-4-3-5-7-17/h3-14,23H,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.091 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.13742	SlogP: 4.62857	Reactive groups: 0

Topological Properties
Globularity: 0.0763392	Sterimol/B1: 2.0622	Sterimol/B2: 4.35887	Sterimol/B3: 4.44553
Sterimol/B4: 8.71008	Sterimol/L: 17.7346

Surface and Volume Properties
Accessible surface: 665.195	Positive charged surface: 463.524	Negative charged surface: 201.67	Volume: 358.75
Hydrophobic surface: 593.377	Hydrophilic surface: 71.818

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.