MMsINC Database Search


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MMsINC code: MMs00709925

Type: Neutral
Formula: C₁₃H₁₉Cl₂NO

SMILES:

Clc1c(OCCCNC(C)(C)C)cccc1Cl

InChI:

InChI=1/C13H19Cl2NO/c1-13(2,3)16-8-5-9-17-11-7-4-6-10(14)12(11)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)=47.8679 kcal/mol

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

Topological Properties
Globularity: 0.0449081	Sterimol/B1: 2.39972	Sterimol/B2: 3.18699	Sterimol/B3: 4.84596
Sterimol/B4: 5.90855	Sterimol/L: 16.7789

Surface and Volume Properties
Accessible surface: 526.075	Positive charged surface: 289.592	Negative charged surface: 236.483	Volume: 266.5
Hydrophobic surface: 454.182	Hydrophilic surface: 71.893

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

MMs00709926
CHEMBRIDGE-ZINC02472344