MMsINC Database Search


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MMsINC code: MMs00117143

Type: Neutral
Formula: C₁₉H₂₂ClN₂O₂+

SMILES:

Clc1ccc(OCC(O)Cn2c3c([n+](CC)c2C)cccc3)cc1

InChI:

InChI=1/C19H22ClN2O2/c1-3-21-14(2)22(19-7-5-4-6-18(19)21)12-16(23)13-24-17-10-8-15(20)9-11-17/h4-11,16,23H,3,12-13H2,1-2H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0839 kcal/mol

Physical Properties
Molecular Weight: 345.85 g/mol	logS: -4.26418	SlogP: 3.88322	Reactive groups: 0

Topological Properties
Globularity: 0.0554628	Sterimol/B1: 2.57616	Sterimol/B2: 3.21948	Sterimol/B3: 4.42769
Sterimol/B4: 7.97953	Sterimol/L: 18.5175

Surface and Volume Properties
Accessible surface: 610.487	Positive charged surface: 352.365	Negative charged surface: 258.122	Volume: 337.5
Hydrophobic surface: 520.071	Hydrophilic surface: 90.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.