MMsINC Database Search


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MMsINC code: MMs01084883

Type: Neutral
Formula: C₁₃H₁₆Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1OCC(=N)N1CCCCC1

InChI:

InChI=1/C13H16Cl2N2O/c14-10-4-5-12(11(15)8-10)18-9-13(16)17-6-2-1-3-7-17/h4-5,8,16H,1-3,6-7,9H2/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0491 kcal/mol

Physical Properties
Molecular Weight: 287.19 g/mol	logS: -3.92533	SlogP: 3.83537	Reactive groups: 1

Topological Properties
Globularity: 0.0346163	Sterimol/B1: 2.58308	Sterimol/B2: 3.01944	Sterimol/B3: 3.09585
Sterimol/B4: 6.51954	Sterimol/L: 15.5609

Surface and Volume Properties
Accessible surface: 502.629	Positive charged surface: 279.226	Negative charged surface: 223.403	Volume: 261.125
Hydrophobic surface: 446.438	Hydrophilic surface: 56.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.