MMsINC Database Search


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MMsINC code: MMs02006747

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C21H22N2O3/c1-14-3-6-16-13-17(21(25)23-19(16)11-14)9-10-22-20(24)12-15-4-7-18(26-2)8-5-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.098 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.484	SlogP: 3.15876	Reactive groups: 0

Topological Properties
Globularity: 0.052335	Sterimol/B1: 2.98996	Sterimol/B2: 3.00412	Sterimol/B3: 4.81417
Sterimol/B4: 6.04419	Sterimol/L: 21.1772

Surface and Volume Properties
Accessible surface: 654.163	Positive charged surface: 431.195	Negative charged surface: 217.657	Volume: 348.375
Hydrophobic surface: 528.419	Hydrophilic surface: 125.744

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.