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MMsINC code: MMs01678049

Type: Neutral
Formula: C₂₀H₂₅ClN₃O₃+

SMILES:

Clc1ccc(OCC[NH+]2CCN(CC2)C(=O)Nc2ccccc2OC)cc1

InChI:

InChI=1/C20H24ClN3O3/c1-26-19-5-3-2-4-18(19)22-20(25)24-12-10-23(11-13-24)14-15-27-17-8-6-16(21)7-9-17/h2-9H,10-15H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4408 kcal/mol

Physical Properties
Molecular Weight: 390.891 g/mol	logS: -3.97393	SlogP: 2.16	Reactive groups: 0

Topological Properties
Globularity: 0.0707785	Sterimol/B1: 2.36027	Sterimol/B2: 3.95228	Sterimol/B3: 5.24055
Sterimol/B4: 7.25163	Sterimol/L: 20.764

Surface and Volume Properties
Accessible surface: 684.365	Positive charged surface: 463.691	Negative charged surface: 220.674	Volume: 376.625
Hydrophobic surface: 625.561	Hydrophilic surface: 58.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01678050
ENAMINE-ZINC06585634