MMsINC Database Search


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

MMsINC code: MMs00802861

Type: Neutral
Formula: C₂₂H₂₃Cl₂N₃+2

SMILES:

Clc1ccc(cc1)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)C1c1ccncc1

InChI:

InChI=1/C22H21Cl2N3/c23-20-5-1-17(2-6-20)15-26-13-14-27(16-18-3-7-21(24)8-4-18)22(26)19-9-11-25-12-10-19/h1-12,22H,13-16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9571 kcal/mol

Physical Properties
Molecular Weight: 400.353 g/mol	logS: -4.88125	SlogP: 3.1991	Reactive groups: 0

Topological Properties
Globularity: 0.11567	Sterimol/B1: 3.06936	Sterimol/B2: 4.73091	Sterimol/B3: 5.00537
Sterimol/B4: 6.37391	Sterimol/L: 18.8552

Surface and Volume Properties
Accessible surface: 669.603	Positive charged surface: 384.207	Negative charged surface: 285.396	Volume: 388.25
Hydrophobic surface: 625.888	Hydrophilic surface: 43.715

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00802862
CHEMBRIDGE-ZINC04846160