MMsINC Database Search


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MMsINC code: MMs00096912

Type: Ionized
Formula: C₁₉H₂₂ClN₂O₂+

SMILES:

Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1OC

InChI:

InChI=1/C19H21ClN2O2/c1-24-18-8-3-2-5-16(18)14-21-9-11-22(12-10-21)19(23)15-6-4-7-17(20)13-15/h2-8,13H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5606 kcal/mol

Physical Properties
Molecular Weight: 345.85 g/mol	logS: -3.99993	SlogP: 2.1559	Reactive groups: 0

Topological Properties
Globularity: 0.168479	Sterimol/B1: 2.72793	Sterimol/B2: 3.66994	Sterimol/B3: 5.5527
Sterimol/B4: 6.71231	Sterimol/L: 15.318

Surface and Volume Properties
Accessible surface: 606.945	Positive charged surface: 386.485	Negative charged surface: 220.46	Volume: 337.125
Hydrophobic surface: 558.066	Hydrophilic surface: 48.879

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00096911
ASINEX-ZINC00239827