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MMsINC code: MMs01701211

Type: Ionized
Formula: C₂₀H₂₅ClN₃O₂+

SMILES:

Clc1cc(NC(=O)c2ccc(OCC)cc2)c(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C20H24ClN3O2/c1-3-26-17-7-4-15(5-8-17)20(25)22-18-14-16(21)6-9-19(18)24-12-10-23(2)11-13-24/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.341 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -4.4165	SlogP: 2.3257	Reactive groups: 0

Topological Properties
Globularity: 0.0769857	Sterimol/B1: 3.12835	Sterimol/B2: 4.19544	Sterimol/B3: 6.27553
Sterimol/B4: 6.91009	Sterimol/L: 17.0719

Surface and Volume Properties
Accessible surface: 648.889	Positive charged surface: 438.023	Negative charged surface: 210.866	Volume: 369.625
Hydrophobic surface: 537.001	Hydrophilic surface: 111.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01701210
ENAMINE-ZINC06831464