MMsINC Database Search


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MMsINC code: MMs01291083

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O1CCN(CC1)c1ccc(\N=C\c2cccc(OCC)c2O)cc1

InChI:

InChI=1/C19H22N2O3/c1-2-24-18-5-3-4-15(19(18)22)14-20-16-6-8-17(9-7-16)21-10-12-23-13-11-21/h3-9,14,22H,2,10-13H2,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.841 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.54415	SlogP: 3.3781	Reactive groups: 0

Topological Properties
Globularity: 0.0187056	Sterimol/B1: 2.15867	Sterimol/B2: 2.52379	Sterimol/B3: 3.54516
Sterimol/B4: 7.16288	Sterimol/L: 19.4622

Surface and Volume Properties
Accessible surface: 611.691	Positive charged surface: 449.851	Negative charged surface: 161.839	Volume: 324.625
Hydrophobic surface: 508.015	Hydrophilic surface: 103.676

Pharmacophoric Properties
Hydrogen bond donors: 1	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.