MMsINC Database Search


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MMsINC code: MMs03887836

Type: Ionized
Formula: C₁₁H₁₆Cl₂N+

SMILES:

Clc1c(cccc1Cl)C[NH2+]CC(C)C

InChI:

InChI=1/C11H15Cl2N/c1-8(2)6-14-7-9-4-3-5-10(12)11(9)13/h3-5,8,14H,6-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4146 kcal/mol

Physical Properties
Molecular Weight: 233.162 g/mol	logS: -3.30032	SlogP: 2.9792	Reactive groups: 0

Topological Properties
Globularity: 0.0662941	Sterimol/B1: 2.53962	Sterimol/B2: 3.44991	Sterimol/B3: 3.86411
Sterimol/B4: 5.35263	Sterimol/L: 13.5708

Surface and Volume Properties
Accessible surface: 450.386	Positive charged surface: 256.598	Negative charged surface: 193.788	Volume: 225.375
Hydrophobic surface: 391.428	Hydrophilic surface: 58.958

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

Parent related molecule:

MMs03887835
PUBCHEM-ZINC06883646