MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00791853

Type: Ionized
Formula: C₁₈H₂₁ClN₃O₃+

SMILES:

Clc1cccc(NC(=O)C[NH+]2CCN(CC2)C(=O)c2occc2)c1C

InChI:

InChI=1/C18H20ClN3O3/c1-13-14(19)4-2-5-15(13)20-17(23)12-21-7-9-22(10-8-21)18(24)16-6-3-11-25-16/h2-6,11H,7-10,12H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6876 kcal/mol

Physical Properties
Molecular Weight: 362.837 g/mol	logS: -4.09012	SlogP: 1.22082	Reactive groups: 0

Topological Properties
Globularity: 0.0476242	Sterimol/B1: 2.00811	Sterimol/B2: 3.79863	Sterimol/B3: 4.05825
Sterimol/B4: 6.80179	Sterimol/L: 20.5835

Surface and Volume Properties
Accessible surface: 624.76	Positive charged surface: 368.085	Negative charged surface: 256.675	Volume: 342.875
Hydrophobic surface: 535.275	Hydrophilic surface: 89.485

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:

MMs00791852
CHEMBRIDGE-ZINC04819876