MMsINC Database Search


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MMsINC code: MMs02006721

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCc1cc2cc(C)c(cc2nc1O)C

InChI:

InChI=1/C22H24N2O3/c1-4-27-19-7-5-16(6-8-19)21(25)23-10-9-17-13-18-11-14(2)15(3)12-20(18)24-22(17)26/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1959 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.22366	SlogP: 3.92841	Reactive groups: 0

Topological Properties
Globularity: 0.0319027	Sterimol/B1: 2.74702	Sterimol/B2: 3.36466	Sterimol/B3: 4.88729
Sterimol/B4: 5.35151	Sterimol/L: 22.2775

Surface and Volume Properties
Accessible surface: 678.838	Positive charged surface: 420.459	Negative charged surface: 252.414	Volume: 362.625
Hydrophobic surface: 531.946	Hydrophilic surface: 146.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.