MMsINC Database Search


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MMsINC code: MMs00742106

Type: Neutral
Formula: C₁₄H₂₁Cl₂NO

SMILES:

Clc1ccc(Cl)cc1OCCCCNC(C)(C)C

InChI:

InChI=1/C14H21Cl2NO/c1-14(2,3)17-8-4-5-9-18-13-10-11(15)6-7-12(13)16/h6-7,10,17H,4-5,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0314 kcal/mol

Physical Properties
Molecular Weight: 290.234 g/mol	logS: -4.05595	SlogP: 4.5405	Reactive groups: 0

Topological Properties
Globularity: 0.036399	Sterimol/B1: 2.39569	Sterimol/B2: 4.32633	Sterimol/B3: 4.8509
Sterimol/B4: 5.89373	Sterimol/L: 17.2086

Surface and Volume Properties
Accessible surface: 561.506	Positive charged surface: 308.849	Negative charged surface: 252.657	Volume: 282.125
Hydrophobic surface: 489.409	Hydrophilic surface: 72.097

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

MMs00742107
CHEMBRIDGE-ZINC02931815