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MMsINC code: MMs02336054

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂

SMILES:

ClCCN(CCc1c2c([nH]c1)cccc2)CCCl

InChI:

InChI=1/C14H18Cl2N2/c15-6-9-18(10-7-16)8-5-12-11-17-14-4-2-1-3-13(12)14/h1-4,11,17H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9272 kcal/mol

Physical Properties
Molecular Weight: 285.218 g/mol	logS: -3.13826	SlogP: 3.48997	Reactive groups: 1

Topological Properties
Globularity: 0.105382	Sterimol/B1: 3.45333	Sterimol/B2: 3.7398	Sterimol/B3: 4.23806
Sterimol/B4: 6.3957	Sterimol/L: 13.7584

Surface and Volume Properties
Accessible surface: 529.174	Positive charged surface: 275.709	Negative charged surface: 249.064	Volume: 271.625
Hydrophobic surface: 337.213	Hydrophilic surface: 191.961

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

MMs02336055
NCID-ZINC01708092