MMsINC Database Search


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MMsINC code: MMs02652283

Type: Neutral
Formula: C₁₇H₁₈ClN₂O₂+

SMILES:

Clc1ccc(OCC(O)Cn2c3c([n+](c2)C)cccc3)cc1

InChI:

InChI=1/C17H18ClN2O2/c1-19-12-20(17-5-3-2-4-16(17)19)10-14(21)11-22-15-8-6-13(18)7-9-15/h2-9,12,14,21H,10-11H2,1H3/q+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6549 kcal/mol

Physical Properties
Molecular Weight: 317.796 g/mol	logS: -3.94468	SlogP: 3.1847	Reactive groups: 0

Topological Properties
Globularity: 0.0569091	Sterimol/B1: 2.42041	Sterimol/B2: 3.61378	Sterimol/B3: 3.98067
Sterimol/B4: 7.50794	Sterimol/L: 17.9165

Surface and Volume Properties
Accessible surface: 579.878	Positive charged surface: 354.429	Negative charged surface: 225.449	Volume: 302.75
Hydrophobic surface: 482.447	Hydrophilic surface: 97.431

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.