MMsINC Database Search


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MMsINC code: MMs02006920

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCc1cc2c(nc1O)c(C)c(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0917 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.91021	SlogP: 3.92841	Reactive groups: 0

Topological Properties
Globularity: 0.0315867	Sterimol/B1: 2.7692	Sterimol/B2: 3.77537	Sterimol/B3: 4.57412
Sterimol/B4: 4.75679	Sterimol/L: 22.3055

Surface and Volume Properties
Accessible surface: 674.213	Positive charged surface: 424.28	Negative charged surface: 244.768	Volume: 361.25
Hydrophobic surface: 536.142	Hydrophilic surface: 138.071

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.