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MMsINC code: MMs01497457

Type: Tautomer
Formula: C₁₉H₂₂ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2CCN(CC2)c2ccccc2O)ccc1OC

InChI:

InChI=1/C19H22ClN3O3/c1-26-18-7-6-14(12-15(18)20)21-19(25)13-22-8-10-23(11-9-22)16-4-2-3-5-17(16)24/h2-7,12,24H,8-11,13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.118 kcal/mol

Physical Properties
Molecular Weight: 375.856 g/mol	logS: -3.77817	SlogP: 2.8149	Reactive groups: 0

Topological Properties
Globularity: 0.0507937	Sterimol/B1: 3.51786	Sterimol/B2: 3.523	Sterimol/B3: 4.4962
Sterimol/B4: 5.68011	Sterimol/L: 19.8974

Surface and Volume Properties
Accessible surface: 649.483	Positive charged surface: 438.893	Negative charged surface: 210.59	Volume: 348.625
Hydrophobic surface: 551.857	Hydrophilic surface: 97.626

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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Parent related molecule:

MMs01497456
ENAMINE-ZINC03538592