MMsINC Database Search


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MMsINC code: MMs03151207

Type: Neutral
Formula: C₂₀H₁₉ClNO₂+

SMILES:

Clc1ccc(cc1)Cc1[n+](ccc2c1cccc2)CC(OCC)=O

InChI:

InChI=1/C20H19ClNO2/c1-2-24-20(23)14-22-12-11-16-5-3-4-6-18(16)19(22)13-15-7-9-17(21)10-8-15/h3-12H,2,13-14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.609 kcal/mol

Physical Properties
Molecular Weight: 340.83 g/mol	logS: -5.29976	SlogP: 4.20097	Reactive groups: 1

Topological Properties
Globularity: 0.138218	Sterimol/B1: 3.02138	Sterimol/B2: 4.59512	Sterimol/B3: 5.25006
Sterimol/B4: 7.77885	Sterimol/L: 14.8494

Surface and Volume Properties
Accessible surface: 584.758	Positive charged surface: 323.99	Negative charged surface: 251.99	Volume: 327.5
Hydrophobic surface: 513.169	Hydrophilic surface: 71.589

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