MMsINC Database Search


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MMsINC code: MMs01558000

Type: Ionized
Formula: C₁₉H₂₀ClN₂O₂+

SMILES:

Clc1cc2c(NC(=O)C([NH+]3CCOCC3)C2c2ccccc2)cc1

InChI:

InChI=1/C19H19ClN2O2/c20-14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)18(19(23)21-16)22-8-10-24-11-9-22/h1-7,12,17-18H,8-11H2,(H,21,23)/p+1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.881 kcal/mol

Physical Properties
Molecular Weight: 343.834 g/mol	logS: -4.31257	SlogP: 1.7077	Reactive groups: 0

Topological Properties
Globularity: 0.241455	Sterimol/B1: 2.46726	Sterimol/B2: 3.36752	Sterimol/B3: 5.7716
Sterimol/B4: 7.97789	Sterimol/L: 13.9452

Surface and Volume Properties
Accessible surface: 556.282	Positive charged surface: 338.559	Negative charged surface: 217.723	Volume: 324.875
Hydrophobic surface: 480.817	Hydrophilic surface: 75.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01557999
ENAMINE-ZINC04859747