MMsINC Database Search


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MMsINC code: MMs00783120

Type: Neutral
Formula: C₁₄H₁₆BrClN₂O₂

SMILES:

Brc1cc(C(=O)NCCCN2CCCC2=O)c(Cl)cc1

InChI:

InChI=1/C14H16BrClN2O2/c15-10-4-5-12(16)11(9-10)14(20)17-6-2-8-18-7-1-3-13(18)19/h4-5,9H,1-3,6-8H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1884 kcal/mol

Physical Properties
Molecular Weight: 359.651 g/mol	logS: -3.85657	SlogP: 2.8448	Reactive groups: 0

Topological Properties
Globularity: 0.0399865	Sterimol/B1: 3.35612	Sterimol/B2: 4.04218	Sterimol/B3: 4.65303
Sterimol/B4: 5.93752	Sterimol/L: 16.3824

Surface and Volume Properties
Accessible surface: 563.481	Positive charged surface: 297.37	Negative charged surface: 266.11	Volume: 289.625
Hydrophobic surface: 488.806	Hydrophilic surface: 74.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.