MMsINC Database Search


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MMsINC code: MMs02006383

Type: Neutral
Formula: C₁₅H₁₆ClN₂O+

SMILES:

Clc1ccc(cc1)C(=O)C[n+]1ccc(N(C)C)cc1

InChI:

InChI=1/C15H16ClN2O/c1-17(2)14-7-9-18(10-8-14)11-15(19)12-3-5-13(16)6-4-12/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3579 kcal/mol

Physical Properties
Molecular Weight: 275.759 g/mol	logS: -2.75731	SlogP: 2.8428	Reactive groups: 0

Topological Properties
Globularity: 0.0660944	Sterimol/B1: 2.3615	Sterimol/B2: 3.59367	Sterimol/B3: 3.71165
Sterimol/B4: 4.89864	Sterimol/L: 17.5268

Surface and Volume Properties
Accessible surface: 513.713	Positive charged surface: 334.796	Negative charged surface: 178.917	Volume: 267.75
Hydrophobic surface: 458.145	Hydrophilic surface: 55.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.