MMsINC Database Search


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MMsINC code: MMs03334668

Type: Ionized
Formula: C₂₁H₂₃ClN₃+

SMILES:

Clc1cc2c(nc(N)c(C[NH+]3CCCCC3)c2-c2ccccc2)cc1

InChI:

InChI=1/C21H22ClN3/c22-16-9-10-19-17(13-16)20(15-7-3-1-4-8-15)18(21(23)24-19)14-25-11-5-2-6-12-25/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H2,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2157 kcal/mol

Physical Properties
Molecular Weight: 352.889 g/mol	logS: -5.76744	SlogP: 3.9726	Reactive groups: 0

Topological Properties
Globularity: 0.182968	Sterimol/B1: 2.47745	Sterimol/B2: 3.69359	Sterimol/B3: 4.22333
Sterimol/B4: 9.57068	Sterimol/L: 14.5014

Surface and Volume Properties
Accessible surface: 581.779	Positive charged surface: 374.504	Negative charged surface: 203.113	Volume: 349.75
Hydrophobic surface: 490.874	Hydrophilic surface: 90.905

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

MMs03334667
PUBCHEM-ZINC05647870