MMsINC Database Search


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MMsINC code: MMs01661202

Type: Neutral
Formula: C₂₀H₁₉ClN₃+

SMILES:

Clc1ccccc1Cn1c(C)c(cc1C)-c1[nH+]c2n(c1)C=CC=C2

InChI:

InChI=1/C20H18ClN3/c1-14-11-17(19-13-23-10-6-5-9-20(23)22-19)15(2)24(14)12-16-7-3-4-8-18(16)21/h3-11,13H,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.332 kcal/mol

Physical Properties
Molecular Weight: 336.846 g/mol	logS: -4.45271	SlogP: 4.85314	Reactive groups: 0

Topological Properties
Globularity: 0.0892241	Sterimol/B1: 2.2925	Sterimol/B2: 4.22362	Sterimol/B3: 4.88563
Sterimol/B4: 8.12554	Sterimol/L: 15.8136

Surface and Volume Properties
Accessible surface: 582.699	Positive charged surface: 347.809	Negative charged surface: 234.891	Volume: 333.875
Hydrophobic surface: 506.069	Hydrophilic surface: 76.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs01661203
ENAMINE-ZINC06314950