MMsINC Database Search


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MMsINC code: MMs00342288

Type: Ionized
Formula: C₁₄H₂₂Cl₂N₂O+2

SMILES:

Clc1c(cccc1Cl)C[NH2+]CCC[NH+]1CCOCC1

InChI:

InChI=1/C14H20Cl2N2O/c15-13-4-1-3-12(14(13)16)11-17-5-2-6-18-7-9-19-10-8-18/h1,3-4,17H,2,5-11H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7179 kcal/mol

Physical Properties
Molecular Weight: 305.249 g/mol	logS: -2.93632	SlogP: 0.6284	Reactive groups: 0

Topological Properties
Globularity: 0.0454982	Sterimol/B1: 2.20372	Sterimol/B2: 3.11105	Sterimol/B3: 4.65951
Sterimol/B4: 5.72208	Sterimol/L: 17.073

Surface and Volume Properties
Accessible surface: 558.154	Positive charged surface: 378.328	Negative charged surface: 179.826	Volume: 292.875
Hydrophobic surface: 494.647	Hydrophilic surface: 63.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

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Parent related molecule:

MMs00342287
ASINEX-ZINC04488546