MMsINC Database Search


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MMsINC code: MMs02673103

Type: Neutral
Formula: C₁₃H₁₆Cl₂N₂O

SMILES:

Clc1ccc(Cl)cc1NC(=O)NC1CCCCC1

InChI:

InChI=1/C13H16Cl2N2O/c14-9-6-7-11(15)12(8-9)17-13(18)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6053 kcal/mol

Physical Properties
Molecular Weight: 287.19 g/mol	logS: -4.36791	SlogP: 4.4476	Reactive groups: 0

Topological Properties
Globularity: 0.0701246	Sterimol/B1: 3.67038	Sterimol/B2: 3.70374	Sterimol/B3: 4.42319
Sterimol/B4: 5.63225	Sterimol/L: 14.9572

Surface and Volume Properties
Accessible surface: 506.525	Positive charged surface: 275.809	Negative charged surface: 230.716	Volume: 258.625
Hydrophobic surface: 456.584	Hydrophilic surface: 49.941

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.