MMsINC Database Search


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MMsINC code: MMs00257665

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C16H16Cl2N2O2/c1-11-4-2-5-15(19-11)20-16(21)6-3-9-22-14-8-7-12(17)10-13(14)18/h2,4-5,7-8,10H,3,6,9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9254 kcal/mol

Physical Properties
Molecular Weight: 339.222 g/mol	logS: -4.35047	SlogP: 4.49452	Reactive groups: 0

Topological Properties
Globularity: 0.0073009	Sterimol/B1: 2.35656	Sterimol/B2: 2.51481	Sterimol/B3: 2.85111
Sterimol/B4: 6.73143	Sterimol/L: 19.8757

Surface and Volume Properties
Accessible surface: 607.18	Positive charged surface: 319.448	Negative charged surface: 287.732	Volume: 302.5
Hydrophobic surface: 547.8	Hydrophilic surface: 59.38

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.