MMsINC Database Search


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MMsINC code: MMs00629022

Type: Neutral
Formula: C₁₇H₁₉Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H19Cl2NO/c18-15-8-6-14(12-16(15)19)7-9-17(21)20-11-10-13-4-2-1-3-5-13/h4,6-9,12H,1-3,5,10-11H2,(H,20,21)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9253 kcal/mol

Physical Properties
Molecular Weight: 324.251 g/mol	logS: -5.47276	SlogP: 5.0133	Reactive groups: 0

Topological Properties
Globularity: 0.0323177	Sterimol/B1: 2.53933	Sterimol/B2: 3.31267	Sterimol/B3: 3.55565
Sterimol/B4: 6.44873	Sterimol/L: 20.06

Surface and Volume Properties
Accessible surface: 590.706	Positive charged surface: 315.642	Negative charged surface: 275.065	Volume: 307.375
Hydrophobic surface: 528.44	Hydrophilic surface: 62.266

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.