MMsINC Database Search


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MMsINC code: MMs00978972

Type: Neutral
Formula: C₁₈H₁₆BrClN₂O

SMILES:

Brc1cc(ccc1)C1N2C(CCC2)C(=O)N1c1ccc(Cl)cc1

InChI:

InChI=1/C18H16BrClN2O/c19-13-4-1-3-12(11-13)17-21-10-2-5-16(21)18(23)22(17)15-8-6-14(20)7-9-15/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)=98.9373 kcal/mol

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

Topological Properties
Globularity: 0.205556	Sterimol/B1: 2.41659	Sterimol/B2: 3.22252	Sterimol/B3: 5.96286
Sterimol/B4: 8.74022	Sterimol/L: 13.6878

Surface and Volume Properties
Accessible surface: 544.878	Positive charged surface: 256.823	Negative charged surface: 288.055	Volume: 317.625
Hydrophobic surface: 507.495	Hydrophilic surface: 37.383

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.