MMsINC Database Search


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MMsINC code: MMs00978965

Type: Neutral
Formula: C₁₈H₁₆BrClN₂O

SMILES:

Brc1ccc(cc1)C1N2C(CCC2)C(=O)N1c1ccc(Cl)cc1

InChI:

InChI=1/C18H16BrClN2O/c19-13-5-3-12(4-6-13)17-21-11-1-2-16(21)18(23)22(17)15-9-7-14(20)8-10-15/h3-10,16-17H,1-2,11H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0798 kcal/mol

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

Topological Properties
Globularity: 0.18943	Sterimol/B1: 3.48166	Sterimol/B2: 3.83109	Sterimol/B3: 6.2221
Sterimol/B4: 6.64529	Sterimol/L: 13.5624

Surface and Volume Properties
Accessible surface: 558.53	Positive charged surface: 252.413	Negative charged surface: 306.117	Volume: 318.875
Hydrophobic surface: 533.08	Hydrophilic surface: 25.45

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.