MMsINC Database Search


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

MMsINC code: MMs03439566

Type: Ionized
Formula: C₁₁H₁₆Cl₂N+

SMILES:

Clc1cccc(Cl)c1C[NH2+]C(CC)C

InChI:

InChI=1/C11H15Cl2N/c1-3-8(2)14-7-9-10(12)5-4-6-11(9)13/h4-6,8,14H,3,7H2,1-2H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2152 kcal/mol

Physical Properties
Molecular Weight: 233.162 g/mol	logS: -3.42576	SlogP: 3.1217	Reactive groups: 0

Topological Properties
Globularity: 0.0972975	Sterimol/B1: 2.38406	Sterimol/B2: 2.62797	Sterimol/B3: 4.072
Sterimol/B4: 6.68464	Sterimol/L: 12.4088

Surface and Volume Properties
Accessible surface: 438.454	Positive charged surface: 237.453	Negative charged surface: 201.001	Volume: 226.375
Hydrophobic surface: 388.996	Hydrophilic surface: 49.458

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

Parent related molecule:

MMs03439565
PUBCHEM-ZINC05907907