MMsINC Database Search


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MMsINC code: MMs00739586

Type: Neutral
Formula: C₁₃H₁₉Cl₂NO

SMILES:

Clc1cccc(Cl)c1OCCCNC(C)(C)C

InChI:

InChI=1/C13H19Cl2NO/c1-13(2,3)16-8-5-9-17-12-10(14)6-4-7-11(12)15/h4,6-7,16H,5,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6308 kcal/mol

Physical Properties
Molecular Weight: 276.207 g/mol	logS: -3.85418	SlogP: 4.1504	Reactive groups: 0

Topological Properties
Globularity: 0.0569266	Sterimol/B1: 2.26364	Sterimol/B2: 3.39625	Sterimol/B3: 4.06026
Sterimol/B4: 6.09735	Sterimol/L: 15.8958

Surface and Volume Properties
Accessible surface: 517.996	Positive charged surface: 282.304	Negative charged surface: 235.691	Volume: 265.875
Hydrophobic surface: 442.494	Hydrophilic surface: 75.502

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

MMs00739587
CHEMBRIDGE-ZINC02902938