MMsINC Database Search


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MMsINC code: MMs00978831

Type: Neutral
Formula: C₁₈H₁₆BrClN₂O

SMILES:

Brc1ccc(cc1)C1N2C(CCC2)C(=O)N1c1cc(Cl)ccc1

InChI:

InChI=1/C18H16BrClN2O/c19-13-8-6-12(7-9-13)17-21-10-2-5-16(21)18(23)22(17)15-4-1-3-14(20)11-15/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5264 kcal/mol

Physical Properties
Molecular Weight: 391.696 g/mol	logS: -5.5534	SlogP: 4.7078	Reactive groups: 0

Topological Properties
Globularity: 0.193904	Sterimol/B1: 2.41768	Sterimol/B2: 3.41233	Sterimol/B3: 4.32665
Sterimol/B4: 9.96017	Sterimol/L: 12.8425

Surface and Volume Properties
Accessible surface: 539.558	Positive charged surface: 256.721	Negative charged surface: 282.836	Volume: 318.375
Hydrophobic surface: 502.98	Hydrophilic surface: 36.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.