MMsINC Database Search


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MMsINC code: MMs01756827

Type: Neutral
Formula: C₂₂H₁₉BrClN₃O₃

SMILES:

Brc1oc(cc1)C(=O)Nc1cc(Cl)c(N2CCN(CC2)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C22H19BrClN3O3/c23-20-9-8-19(30-20)21(28)25-16-6-7-18(17(24)14-16)26-10-12-27(13-11-26)22(29)15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.302 kcal/mol

Physical Properties
Molecular Weight: 488.769 g/mol	logS: -7.15311	SlogP: 4.9102	Reactive groups: 0

Topological Properties
Globularity: 0.0582046	Sterimol/B1: 2.38103	Sterimol/B2: 4.47114	Sterimol/B3: 5.30656
Sterimol/B4: 7.05114	Sterimol/L: 21.3483

Surface and Volume Properties
Accessible surface: 718.437	Positive charged surface: 353.142	Negative charged surface: 365.294	Volume: 401.25
Hydrophobic surface: 620.676	Hydrophilic surface: 97.761

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: 0

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Ions/Tautomers related molecules: no related molecules available.