MMsINC Database Search


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MMsINC code: MMs00829363

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C19H20N2O3/c22-19(16-4-2-1-3-5-16)21-10-8-20(9-11-21)13-15-6-7-17-18(12-15)24-14-23-17/h1-7,12H,8-11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.72 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.19475	SlogP: 2.6397	Reactive groups: 0

Topological Properties
Globularity: 0.0755807	Sterimol/B1: 2.43151	Sterimol/B2: 3.48368	Sterimol/B3: 3.70018
Sterimol/B4: 7.585	Sterimol/L: 16.8343

Surface and Volume Properties
Accessible surface: 574.94	Positive charged surface: 391.517	Negative charged surface: 183.423	Volume: 310.875
Hydrophobic surface: 479.073	Hydrophilic surface: 95.867

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00829364
CHEMDIV-ZINC00030940