MMsINC Database Search


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MMsINC code: MMs00074524

Type: Neutral
Formula: C₁₉H₂₂ClN₂O₂+

SMILES:

Clc1cc(OCC(O)Cn2c3c([n+](C)c2CC)cccc3)ccc1

InChI:

InChI=1/C19H22ClN2O2/c1-3-19-21(2)17-9-4-5-10-18(17)22(19)12-15(23)13-24-16-8-6-7-14(20)11-16/h4-11,15,23H,3,12-13H2,1-2H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1541 kcal/mol

Physical Properties
Molecular Weight: 345.85 g/mol	logS: -4.13874	SlogP: 3.74707	Reactive groups: 0

Topological Properties
Globularity: 0.0747933	Sterimol/B1: 2.53534	Sterimol/B2: 3.66213	Sterimol/B3: 5.03028
Sterimol/B4: 9.15663	Sterimol/L: 16.6303

Surface and Volume Properties
Accessible surface: 607.527	Positive charged surface: 354.928	Negative charged surface: 252.599	Volume: 336.25
Hydrophobic surface: 509.683	Hydrophilic surface: 97.844

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.