MMsINC Database Search


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MMsINC code: MMs00277074

Type: Ionized
Formula: C₁₉H₂₅ClN₂O+2

SMILES:

Clc1cc(ccc1)C[NH+]1CC[NH+](CC1)Cc1ccccc1OC

InChI:

InChI=1/C19H23ClN2O/c1-23-19-8-3-2-6-17(19)15-22-11-9-21(10-12-22)14-16-5-4-7-18(20)13-16/h2-8,13H,9-12,14-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.627 kcal/mol

Physical Properties
Molecular Weight: 332.875 g/mol	logS: -3.80685	SlogP: 1.365	Reactive groups: 0

Topological Properties
Globularity: 0.155465	Sterimol/B1: 2.16346	Sterimol/B2: 3.51616	Sterimol/B3: 6.35072
Sterimol/B4: 6.77447	Sterimol/L: 15.751

Surface and Volume Properties
Accessible surface: 604.699	Positive charged surface: 410.867	Negative charged surface: 193.832	Volume: 338.75
Hydrophobic surface: 569.135	Hydrophilic surface: 35.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00277073
ASINEX-ZINC02735035