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MMsINC code: MMs02865444

Type: Neutral
Formula: C₁₃H₂₀Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1OCCCN(CCCN)C

InChI:

InChI=1/C13H20Cl2N2O/c1-17(7-2-6-16)8-3-9-18-13-5-4-11(14)10-12(13)15/h4-5,10H,2-3,6-9,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.171 kcal/mol

Physical Properties
Molecular Weight: 291.222 g/mol	logS: -2.89663	SlogP: 3.0429	Reactive groups: 0

Topological Properties
Globularity: 0.0264299	Sterimol/B1: 2.48262	Sterimol/B2: 3.4144	Sterimol/B3: 3.97105
Sterimol/B4: 5.42769	Sterimol/L: 19.2482

Surface and Volume Properties
Accessible surface: 560.609	Positive charged surface: 355.563	Negative charged surface: 205.046	Volume: 276.5
Hydrophobic surface: 490.213	Hydrophilic surface: 70.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02865445
PUBCHEM-ZINC02047559