MMsINC Database Search


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MMsINC code: MMs00691306

Type: Ionized
Formula: C₁₉H₂₃ClN₃O₄+

SMILES:

Clc1cc(N2CC[NH+](CC2)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1

InChI:

InChI=1/C19H22ClN3O4/c1-26-18-10-14(17(23(24)25)12-19(18)27-2)13-21-6-8-22(9-7-21)16-5-3-4-15(20)11-16/h3-5,10-12H,6-9,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.998 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -4.72781	SlogP: 2.4369	Reactive groups: 0

Topological Properties
Globularity: 0.0723425	Sterimol/B1: 2.35219	Sterimol/B2: 2.91038	Sterimol/B3: 4.72806
Sterimol/B4: 8.95707	Sterimol/L: 19.2976

Surface and Volume Properties
Accessible surface: 646.342	Positive charged surface: 428.007	Negative charged surface: 218.335	Volume: 360.625
Hydrophobic surface: 547.047	Hydrophilic surface: 99.295

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00691305
CHEMBRIDGE-ZINC01227576