MMsINC Database Search


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

MMsINC code: MMs02701357

Type: Neutral
Formula: C₁₅H₁₈Cl₂N₃+

SMILES:

Clc1cccc(Cl)c1C[N+]1(CCc2n(cnc2C1)C)C

InChI:

InChI=1/C15H18Cl2N3/c1-19-10-18-14-9-20(2,7-6-15(14)19)8-11-12(16)4-3-5-13(11)17/h3-5,10H,6-9H2,1-2H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.69 kcal/mol

Physical Properties
Molecular Weight: 311.236 g/mol	logS: -3.35037	SlogP: 4.32177	Reactive groups: 0

Topological Properties
Globularity: 0.138414	Sterimol/B1: 3.0348	Sterimol/B2: 4.17457	Sterimol/B3: 4.73312
Sterimol/B4: 5.08842	Sterimol/L: 13.9937

Surface and Volume Properties
Accessible surface: 489.615	Positive charged surface: 320.145	Negative charged surface: 169.469	Volume: 280.875
Hydrophobic surface: 444.731	Hydrophilic surface: 44.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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: no related molecules available.