MMsINC Database Search


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MMsINC code: MMs03508151

Type: Neutral
Formula: C₁₇H₂₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NN=C(CCC)CCC

InChI:

InChI=1/C17H24Cl2N2O2/c1-3-6-14(7-4-2)20-21-17(22)8-5-11-23-16-10-9-13(18)12-15(16)19/h9-10,12H,3-8,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4263 kcal/mol

Physical Properties
Molecular Weight: 359.297 g/mol	logS: -5.14684	SlogP: 5.2248	Reactive groups: 0

Topological Properties
Globularity: 0.0214554	Sterimol/B1: 2.19236	Sterimol/B2: 2.75951	Sterimol/B3: 3.23596
Sterimol/B4: 8.47736	Sterimol/L: 21.2257

Surface and Volume Properties
Accessible surface: 673.452	Positive charged surface: 381.095	Negative charged surface: 292.357	Volume: 345.25
Hydrophobic surface: 572.946	Hydrophilic surface: 100.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.