MMsINC Database Search


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MMsINC code: MMs01068774

Type: Neutral
Formula: C₁₉H₂₀ClN₄+

SMILES:

Clc1c2nncc(N3CC[NH+](CC3)Cc3ccccc3)c2ccc1

InChI:

InChI=1/C19H19ClN4/c20-17-8-4-7-16-18(13-21-22-19(16)17)24-11-9-23(10-12-24)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.375 kcal/mol

Physical Properties
Molecular Weight: 339.85 g/mol	logS: -4.41818	SlogP: 2.4547	Reactive groups: 0

Topological Properties
Globularity: 0.0852072	Sterimol/B1: 3.26533	Sterimol/B2: 4.36681	Sterimol/B3: 4.77272
Sterimol/B4: 5.07502	Sterimol/L: 18.2112

Surface and Volume Properties
Accessible surface: 583.182	Positive charged surface: 347.06	Negative charged surface: 232.914	Volume: 329.25
Hydrophobic surface: 505.373	Hydrophilic surface: 77.809

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

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Ions/Tautomers related molecules

MMs01068775
CHEMDIV-ZINC06998303