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MMsINC code: MMs01942008

Type: Ionized
Formula: C₂₁H₂₁ClN₃O₃+

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N1CC[NH+](CC1)Cc1cc2OCOc2cc1

InChI:

InChI=1/C21H20ClN3O3/c22-16-2-3-17-15(10-16)11-18(23-17)21(26)25-7-5-24(6-8-25)12-14-1-4-19-20(9-14)28-13-27-19/h1-4,9-11,23H,5-8,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8633 kcal/mol

Physical Properties
Molecular Weight: 398.87 g/mol	logS: -4.34747	SlogP: 2.3573	Reactive groups: 0

Topological Properties
Globularity: 0.0479604	Sterimol/B1: 2.38615	Sterimol/B2: 3.48474	Sterimol/B3: 3.83006
Sterimol/B4: 6.24588	Sterimol/L: 21.4783

Surface and Volume Properties
Accessible surface: 651.582	Positive charged surface: 397.659	Negative charged surface: 248.774	Volume: 368
Hydrophobic surface: 525.686	Hydrophilic surface: 125.896

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

search links for this molecule:

Parent related molecule:

MMs01942007
IBS-ZINC05346473