MMsINC Database Search


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MMsINC code: MMs03551363

Type: Neutral
Formula: C₁₉H₂₂ClN₂O₂+

SMILES:

Clc1ccc(OCCCC[n+]2c3c([nH]c2CO)cccc3)cc1C

InChI:

InChI=1/C19H21ClN2O2/c1-14-12-15(8-9-16(14)20)24-11-5-4-10-22-18-7-3-2-6-17(18)21-19(22)13-23/h2-3,6-9,12,23H,4-5,10-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0625 kcal/mol

Physical Properties
Molecular Weight: 345.85 g/mol	logS: -4.42006	SlogP: 4.30152	Reactive groups: 0

Topological Properties
Globularity: 0.0603249	Sterimol/B1: 2.75787	Sterimol/B2: 5.24637	Sterimol/B3: 5.3507
Sterimol/B4: 6.05894	Sterimol/L: 18.4089

Surface and Volume Properties
Accessible surface: 632.428	Positive charged surface: 397.691	Negative charged surface: 234.737	Volume: 335.25
Hydrophobic surface: 515.18	Hydrophilic surface: 117.248

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

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Ions/Tautomers related molecules: no related molecules available.