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MMsINC code: MMs01620280

Type: Ionized
Formula: C₁₉H₂₁ClN₃O+

SMILES:

Clc1ncccc1C(=O)N1C2C(c3cc(ccc13)C)C[NH+](CC2)C

InChI:

InChI=1/C19H20ClN3O/c1-12-5-6-16-14(10-12)15-11-22(2)9-7-17(15)23(16)19(24)13-4-3-8-21-18(13)20/h3-6,8,10,15,17H,7,9,11H2,1-2H3/p+1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0109 kcal/mol

Physical Properties
Molecular Weight: 342.85 g/mol	logS: -3.79275	SlogP: 2.07442	Reactive groups: 0

Topological Properties
Globularity: 0.252667	Sterimol/B1: 2.03401	Sterimol/B2: 4.07839	Sterimol/B3: 4.95881
Sterimol/B4: 9.58368	Sterimol/L: 12.728

Surface and Volume Properties
Accessible surface: 561.371	Positive charged surface: 369.285	Negative charged surface: 192.086	Volume: 327.625
Hydrophobic surface: 482.154	Hydrophilic surface: 79.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01620279
ENAMINE-ZINC05525129