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MMsINC code: MMs01504773

Type: Neutral
Formula: C₂₁H₂₇ClN₃O₃+

SMILES:

Clc1cc(NC(=O)COc2ccccc2OCC)c(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C21H26ClN3O3/c1-3-27-19-6-4-5-7-20(19)28-15-21(26)23-17-14-16(22)8-9-18(17)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.716 kcal/mol

Physical Properties
Molecular Weight: 404.918 g/mol	logS: -4.49332	SlogP: 2.0909	Reactive groups: 0

Topological Properties
Globularity: 0.0518543	Sterimol/B1: 2.91861	Sterimol/B2: 4.16192	Sterimol/B3: 5.8273
Sterimol/B4: 8.2403	Sterimol/L: 16.0498

Surface and Volume Properties
Accessible surface: 709.73	Positive charged surface: 482.898	Negative charged surface: 226.832	Volume: 395.25
Hydrophobic surface: 590.371	Hydrophilic surface: 119.359

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

MMs01504774
ENAMINE-ZINC03553090