MMsINC Database Search


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MMsINC code: MMs00887257

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C16H16Cl2N2O2/c1-11-4-7-15(19-10-11)20-16(21)3-2-8-22-14-6-5-12(17)9-13(14)18/h4-7,9-10H,2-3,8H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0811 kcal/mol

Physical Properties
Molecular Weight: 339.222 g/mol	logS: -4.19755	SlogP: 4.49452	Reactive groups: 0

Topological Properties
Globularity: 0.00659834	Sterimol/B1: 2.24279	Sterimol/B2: 2.58693	Sterimol/B3: 4.2479
Sterimol/B4: 5.04816	Sterimol/L: 20.8883

Surface and Volume Properties
Accessible surface: 608.399	Positive charged surface: 328.838	Negative charged surface: 279.56	Volume: 303
Hydrophobic surface: 546.868	Hydrophilic surface: 61.531

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.