MMsINC Database Search


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MMsINC code: MMs00786949

Type: Ionized
Formula: C₁₅H₂₂ClN₂O₂+

SMILES:

Clc1cc(C)c(OCC(=O)NC2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C15H21ClN2O2/c1-11-9-12(16)3-4-14(11)20-10-15(19)17-13-5-7-18(2)8-6-13/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2439 kcal/mol

Physical Properties
Molecular Weight: 297.806 g/mol	logS: -2.92847	SlogP: 0.82052	Reactive groups: 0

Topological Properties
Globularity: 0.0330806	Sterimol/B1: 2.08037	Sterimol/B2: 2.80185	Sterimol/B3: 3.66794
Sterimol/B4: 6.64821	Sterimol/L: 18.8226

Surface and Volume Properties
Accessible surface: 566.109	Positive charged surface: 394.117	Negative charged surface: 171.992	Volume: 295
Hydrophobic surface: 473.003	Hydrophilic surface: 93.106

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:

MMs00786948
CHEMBRIDGE-ZINC04801795