MMsINC Database Search


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MMsINC code: MMs00738853

Type: Neutral
Formula: C₁₆H₂₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1OCCCCCCN(CC)CC

InChI:

InChI=1/C16H25Cl2NO/c1-3-19(4-2)11-7-5-6-8-12-20-16-10-9-14(17)13-15(16)18/h9-10,13H,3-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0251 kcal/mol

Physical Properties
Molecular Weight: 318.288 g/mol	logS: -4.26323	SlogP: 5.2744	Reactive groups: 0

Topological Properties
Globularity: 0.0310899	Sterimol/B1: 2.35021	Sterimol/B2: 3.1361	Sterimol/B3: 3.87444
Sterimol/B4: 6.84872	Sterimol/L: 19.6089

Surface and Volume Properties
Accessible surface: 626.912	Positive charged surface: 383.867	Negative charged surface: 243.046	Volume: 318.375
Hydrophobic surface: 581.197	Hydrophilic surface: 45.715

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00738854
CHEMBRIDGE-ZINC02900513