MMsINC Database Search


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MMsINC code: MMs02006774

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4365 kcal/mol

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

Topological Properties
Globularity: 0.0308558	Sterimol/B1: 2.77288	Sterimol/B2: 3.7017	Sterimol/B3: 3.79921
Sterimol/B4: 5.00739	Sterimol/L: 22.3119

Surface and Volume Properties
Accessible surface: 653.635	Positive charged surface: 400.469	Negative charged surface: 247.947	Volume: 347.25
Hydrophobic surface: 507.013	Hydrophilic surface: 146.622

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.