MMsINC Database Search


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

MMsINC code: MMs02477813

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃

SMILES:

Clc1ccc(Cl)cc1N=Nc1cc2CCCN3CCCc(c1)c23

InChI:

InChI=1/C18H17Cl2N3/c19-14-5-6-16(20)17(11-14)22-21-15-9-12-3-1-7-23-8-2-4-13(10-15)18(12)23/h5-6,9-11H,1-4,7-8H2/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.617 kcal/mol

Physical Properties
Molecular Weight: 346.261 g/mol	logS: -5.44495	SlogP: 6.10754	Reactive groups: 0

Topological Properties
Globularity: 0.0206304	Sterimol/B1: 2.89778	Sterimol/B2: 2.95005	Sterimol/B3: 4.74353
Sterimol/B4: 5.22874	Sterimol/L: 16.1934

Surface and Volume Properties
Accessible surface: 576.814	Positive charged surface: 323.171	Negative charged surface: 253.642	Volume: 315.5
Hydrophobic surface: 562.394	Hydrophilic surface: 14.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.