MMsINC Database Search


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MMsINC code: MMs02303769

Type: Neutral
Formula: C₁₉H₂₃ClN+

SMILES:

Clc1ccccc1CC([NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C19H22ClN/c20-18-12-6-5-11-17(18)15-19(16-9-3-1-4-10-16)21-13-7-2-8-14-21/h1,3-6,9-12,19H,2,7-8,13-15H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5647 kcal/mol

Physical Properties
Molecular Weight: 300.853 g/mol	logS: -4.54975	SlogP: 3.78807	Reactive groups: 0

Topological Properties
Globularity: 0.146296	Sterimol/B1: 2.48027	Sterimol/B2: 3.53097	Sterimol/B3: 3.65951
Sterimol/B4: 8.91278	Sterimol/L: 14.4245

Surface and Volume Properties
Accessible surface: 538.238	Positive charged surface: 347.852	Negative charged surface: 190.386	Volume: 317.75
Hydrophobic surface: 526.941	Hydrophilic surface: 11.297

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

MMs02303770
NCID-ZINC01667636