MMsINC Database Search


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MMsINC code: MMs02006755

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC)c1ccccc1C(=O)NCCc1cc2c(nc1O)cc(cc2)C

InChI:

InChI=1/C21H22N2O3/c1-3-26-19-7-5-4-6-17(19)21(25)22-11-10-16-13-15-9-8-14(2)12-18(15)23-20(16)24/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2338 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.74974	SlogP: 3.61999	Reactive groups: 0

Topological Properties
Globularity: 0.0445265	Sterimol/B1: 2.09253	Sterimol/B2: 3.98695	Sterimol/B3: 4.64267
Sterimol/B4: 8.93763	Sterimol/L: 19.3888

Surface and Volume Properties
Accessible surface: 650.835	Positive charged surface: 408.582	Negative charged surface: 236.845	Volume: 344.75
Hydrophobic surface: 517.616	Hydrophilic surface: 133.219

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.