MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02039366

Type: Tautomer
Formula: C₁₉H₂₁Cl₂N₃+2

SMILES:

Clc1cc(ccc1Cl)C[NH+]1CCC(CC1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C19H19Cl2N3/c20-15-6-5-13(11-16(15)21)12-24-9-7-14(8-10-24)19-22-17-3-1-2-4-18(17)23-19/h1-6,11,14H,7-10,12H2,(H,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4231 kcal/mol

Physical Properties
Molecular Weight: 362.304 g/mol	logS: -5.18396	SlogP: 3.5177	Reactive groups: 0

Topological Properties
Globularity: 0.0798658	Sterimol/B1: 3.31959	Sterimol/B2: 3.69059	Sterimol/B3: 5.24602
Sterimol/B4: 5.79839	Sterimol/L: 18.7876

Surface and Volume Properties
Accessible surface: 614.159	Positive charged surface: 361.432	Negative charged surface: 252.727	Volume: 339.875
Hydrophobic surface: 533.437	Hydrophilic surface: 80.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs02039365
IFLAB-ZINC04315280