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MMsINC code: MMs03534296

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1C=2C(C=CC(=O)C=2CN2CCN(CC2)C)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C21H22N2O3/c1-22-9-11-23(12-10-22)13-17-19(24)8-7-16-20(25)18(14-26-21(16)17)15-5-3-2-4-6-15/h2-8,14,25H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.077 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.83159	SlogP: 2.5102	Reactive groups: 1

Topological Properties
Globularity: 0.0921505	Sterimol/B1: 2.38595	Sterimol/B2: 2.61051	Sterimol/B3: 5.16349
Sterimol/B4: 7.72861	Sterimol/L: 17.416

Surface and Volume Properties
Accessible surface: 602.425	Positive charged surface: 418.527	Negative charged surface: 177.945	Volume: 341.75
Hydrophobic surface: 537.42	Hydrophilic surface: 65.005

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

MMs03534297
PUBCHEM-ZINC06088345