MMsINC Database Search


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MMsINC code: MMs00114646

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N1CCCC1

InChI:

InChI=1/C15H14Cl2N2O2/c1-9-12(15(20)19-7-2-3-8-19)14(18-21-9)13-10(16)5-4-6-11(13)17/h4-6H,2-3,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0295 kcal/mol

Physical Properties
Molecular Weight: 325.195 g/mol	logS: -4.8009	SlogP: 4.19282	Reactive groups: 0

Topological Properties
Globularity: 0.257321	Sterimol/B1: 2.57271	Sterimol/B2: 4.49459	Sterimol/B3: 4.99136
Sterimol/B4: 8.16965	Sterimol/L: 11.5754

Surface and Volume Properties
Accessible surface: 504.162	Positive charged surface: 254.83	Negative charged surface: 249.332	Volume: 282
Hydrophobic surface: 468.721	Hydrophilic surface: 35.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.