MMsINC Database Search


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MMsINC code: MMs02343727

Type: Neutral
Formula: C₁₇H₂₀ClN₂+

SMILES:

Clc1ccccc1C[N+]1(CCCC1c1cccnc1)C

InChI:

InChI=1/C17H20ClN2/c1-20(13-15-6-2-3-8-16(15)18)11-5-9-17(20)14-7-4-10-19-12-14/h2-4,6-8,10,12,17H,5,9,11,13H2,1H3/q+1/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.047 kcal/mol

Physical Properties
Molecular Weight: 287.814 g/mol	logS: -2.92238	SlogP: 4.5786	Reactive groups: 0

Topological Properties
Globularity: 0.147432	Sterimol/B1: 2.42352	Sterimol/B2: 4.34796	Sterimol/B3: 4.89268
Sterimol/B4: 5.51188	Sterimol/L: 13.492

Surface and Volume Properties
Accessible surface: 479.954	Positive charged surface: 315.217	Negative charged surface: 164.737	Volume: 281.375
Hydrophobic surface: 447.621	Hydrophilic surface: 32.333

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

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.