MMsINC Database Search


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MMsINC code: MMs00117141

Type: Neutral
Formula: C₁₈H₂₀ClN₂O₂+

SMILES:

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

InChI:

InChI=1/C18H20ClN2O2/c1-2-20-13-21(18-6-4-3-5-17(18)20)11-15(22)12-23-16-9-7-14(19)8-10-16/h3-10,13,15,22H,2,11-12H2,1H3/q+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9897 kcal/mol

Physical Properties
Molecular Weight: 331.823 g/mol	logS: -4.27189	SlogP: 3.5748	Reactive groups: 0

Topological Properties
Globularity: 0.0526841	Sterimol/B1: 2.14441	Sterimol/B2: 3.21156	Sterimol/B3: 4.35508
Sterimol/B4: 7.58707	Sterimol/L: 18.8633

Surface and Volume Properties
Accessible surface: 593.797	Positive charged surface: 355.73	Negative charged surface: 238.067	Volume: 318.625
Hydrophobic surface: 493.387	Hydrophilic surface: 100.41

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.