MMsINC Database Search


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MMsINC code: MMs02339982

Type: Ionized
Formula: C₁₆H₂₁Cl₂N₂O₂+

SMILES:

ClCC[NH+](Cc1c2c([nH]c1C(OCC)=O)cccc2)CCCl

InChI:

InChI=1/C16H20Cl2N2O2/c1-2-22-16(21)15-13(11-20(9-7-17)10-8-18)12-5-3-4-6-14(12)19-15/h3-6,19H,2,7-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9979 kcal/mol

Physical Properties
Molecular Weight: 344.262 g/mol	logS: -3.91426	SlogP: 2.4735	Reactive groups: 1

Topological Properties
Globularity: 0.215128	Sterimol/B1: 2.02998	Sterimol/B2: 4.38833	Sterimol/B3: 6.23864
Sterimol/B4: 10.1816	Sterimol/L: 13.837

Surface and Volume Properties
Accessible surface: 589.078	Positive charged surface: 328.707	Negative charged surface: 257.129	Volume: 320.25
Hydrophobic surface: 381.538	Hydrophilic surface: 207.54

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02339981
NCID-ZINC01713510