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MMsINC code: MMs02221176

Type: Neutral
Formula: C₁₅H₂₂Cl₂N₂O

SMILES:

ClCCN(CCCl)c1cc(ccc1)CN1CCOCC1

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7042 kcal/mol

Physical Properties
Molecular Weight: 317.26 g/mol	logS: -3.00578	SlogP: 3.0692	Reactive groups: 1

Topological Properties
Globularity: 0.0903183	Sterimol/B1: 2.40921	Sterimol/B2: 2.83239	Sterimol/B3: 4.26707
Sterimol/B4: 9.00317	Sterimol/L: 16.1367

Surface and Volume Properties
Accessible surface: 550.639	Positive charged surface: 342.465	Negative charged surface: 208.174	Volume: 302.625
Hydrophobic surface: 377.588	Hydrophilic surface: 173.051

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02221177
NCID-ZINC01558097