MMsINC Database Search


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MMsINC code: MMs02221177

Type: Ionized
Formula: C₁₅H₂₃Cl₂N₂O+

SMILES:

ClCCN(CCCl)c1cc(ccc1)C[NH+]1CCOCC1

InChI:

InChI=1/C15H22Cl2N2O/c16-4-6-19(7-5-17)15-3-1-2-14(12-15)13-18-8-10-20-11-9-18/h1-3,12H,4-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7846 kcal/mol

Physical Properties
Molecular Weight: 318.268 g/mol	logS: -2.98139	SlogP: 1.6521	Reactive groups: 1

Topological Properties
Globularity: 0.0900263	Sterimol/B1: 2.43986	Sterimol/B2: 3.06576	Sterimol/B3: 4.10693
Sterimol/B4: 8.98355	Sterimol/L: 16.4162

Surface and Volume Properties
Accessible surface: 559.438	Positive charged surface: 358.542	Negative charged surface: 200.896	Volume: 309.375
Hydrophobic surface: 377.523	Hydrophilic surface: 181.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02221176
NCID-ZINC01558097