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IBS-ZINC05219487

MMsINC code: MMs01932753

Type: Ionized
Formula: C₂₁H₂₃ClN₃O₃+

SMILES:

Clc1cc(ccc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccncc1

InChI:

InChI=1/C21H22ClN3O3/c1-24(2)11-4-12-25-18(15-5-3-6-16(22)13-15)17(20(27)21(25)28)19(26)14-7-9-23-10-8-14/h3,5-10,13,18,26H,4,11-12H2,1-2H3/p+1/b19-17-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8624 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.886 g/mol	logS: -3.41402	SlogP: 1.7868	Reactive groups: 1

Topological Properties
Globularity: 0.212591	Sterimol/B1: 3.23283	Sterimol/B2: 5.05446	Sterimol/B3: 5.41748
Sterimol/B4: 7.37457	Sterimol/L: 15.2604

Surface and Volume Properties
Accessible surface: 653.61	Positive charged surface: 434.222	Negative charged surface: 219.388	Volume: 380.375
Hydrophobic surface: 459.662	Hydrophilic surface: 193.948

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01932744
IBS-ZINC05219487