MMsINC Database Search


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MMsINC code: MMs01558038

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₃+

SMILES:

Clc1ccccc1C[NH+]1CCN(\N=C\c2ccc(Cl)cc2)CC1

InChI:

InChI=1/C18H19Cl2N3/c19-17-7-5-15(6-8-17)13-21-23-11-9-22(10-12-23)14-16-3-1-2-4-18(16)20/h1-8,13H,9-12,14H2/p+1/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3268 kcal/mol

Physical Properties
Molecular Weight: 349.285 g/mol	logS: -4.51745	SlogP: 2.9944	Reactive groups: 0

Topological Properties
Globularity: 0.0603909	Sterimol/B1: 2.42588	Sterimol/B2: 3.82145	Sterimol/B3: 4.18598
Sterimol/B4: 5.95937	Sterimol/L: 19.7325

Surface and Volume Properties
Accessible surface: 614.428	Positive charged surface: 354.556	Negative charged surface: 259.871	Volume: 334.5
Hydrophobic surface: 586.99	Hydrophilic surface: 27.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01558039
ENAMINE-ZINC04863296