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MMsINC code: MMs02447572

Type: Ionized
Formula: C₁₈H₂₁ClN₃O+

SMILES:

Clc1cc2nc3c(cc(O)cc3)c(NCCC[NH+](C)C)c2cc1

InChI:

InChI=1/C18H20ClN3O/c1-22(2)9-3-8-20-18-14-6-4-12(19)10-17(14)21-16-7-5-13(23)11-15(16)18/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8857 kcal/mol

Physical Properties
Molecular Weight: 330.839 g/mol	logS: -4.06417	SlogP: 2.6935	Reactive groups: 0

Topological Properties
Globularity: 0.0421717	Sterimol/B1: 2.25559	Sterimol/B2: 3.99962	Sterimol/B3: 5.75777
Sterimol/B4: 7.61517	Sterimol/L: 15.7255

Surface and Volume Properties
Accessible surface: 596.97	Positive charged surface: 391.765	Negative charged surface: 195.462	Volume: 323.375
Hydrophobic surface: 443.446	Hydrophilic surface: 153.524

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02447571
NCID-ZINC05201580