MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00789427

Type: Neutral
Formula: C₁₉H₂₀BrClN₂O

SMILES:

Brc1ccccc1C(=O)Nc1cc(Cl)c(N2CCC(CC2)C)cc1

InChI:

InChI=1/C19H20BrClN2O/c1-13-8-10-23(11-9-13)18-7-6-14(12-17(18)21)22-19(24)15-4-2-3-5-16(15)20/h2-7,12-13H,8-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.975 kcal/mol

Physical Properties
Molecular Weight: 407.739 g/mol	logS: -6.37633	SlogP: 5.5911	Reactive groups: 0

Topological Properties
Globularity: 0.0329191	Sterimol/B1: 3.45437	Sterimol/B2: 3.64899	Sterimol/B3: 3.9258
Sterimol/B4: 5.07385	Sterimol/L: 19.3642

Surface and Volume Properties
Accessible surface: 613.061	Positive charged surface: 330.625	Negative charged surface: 282.436	Volume: 346.375
Hydrophobic surface: 560.692	Hydrophilic surface: 52.369

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.