MMsINC Database Search


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

MMsINC code: MMs02318828

Type: Neutral
Formula: C₁₂H₁₆Cl₂N+

SMILES:

ClC1Cc2c(cccc2)C1[NH2+]CC(Cl)C

InChI:

InChI=1/C12H15Cl2N/c1-8(13)7-15-12-10-5-3-2-4-9(10)6-11(12)14/h2-5,8,11-12,15H,6-7H2,1H3/p+1/t8-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5328 kcal/mol

Physical Properties
Molecular Weight: 245.173 g/mol	logS: -3.14263	SlogP: 3.01717	Reactive groups: 0

Topological Properties
Globularity: 0.0678417	Sterimol/B1: 2.63758	Sterimol/B2: 4.14978	Sterimol/B3: 4.3623
Sterimol/B4: 6.35478	Sterimol/L: 12.9925

Surface and Volume Properties
Accessible surface: 454.529	Positive charged surface: 242.251	Negative charged surface: 212.278	Volume: 234.375
Hydrophobic surface: 305.487	Hydrophilic surface: 149.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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

MMs02318829
NCID-ZINC01685677