MMsINC Database Search


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MMsINC code: MMs02304158

Type: Neutral
Formula: C₂₀H₂₅ClN+

SMILES:

Clc1ccccc1CC([NH+]1CCC(CC1)C)c1ccccc1

InChI:

InChI=1/C20H24ClN/c1-16-11-13-22(14-12-16)20(17-7-3-2-4-8-17)15-18-9-5-6-10-19(18)21/h2-10,16,20H,11-15H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3786 kcal/mol

Physical Properties
Molecular Weight: 314.88 g/mol	logS: -5.06497	SlogP: 4.03407	Reactive groups: 0

Topological Properties
Globularity: 0.227504	Sterimol/B1: 1.969	Sterimol/B2: 3.659	Sterimol/B3: 4.1349
Sterimol/B4: 10.3447	Sterimol/L: 13.266

Surface and Volume Properties
Accessible surface: 557.792	Positive charged surface: 349.914	Negative charged surface: 207.878	Volume: 332.625
Hydrophobic surface: 531.344	Hydrophilic surface: 26.448

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

MMs02304159
NCID-ZINC01668049