MMsINC Database Search


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MMsINC code: MMs00286672

Type: Neutral
Formula: C₂₀H₁₉BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc(cc(Oc2ccc(cc2)CCC)n1)C

InChI:

InChI=1/C20H19BrN2O/c1-3-4-15-5-11-18(12-6-15)24-19-13-14(2)22-20(23-19)16-7-9-17(21)10-8-16/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.529 kcal/mol

Physical Properties
Molecular Weight: 383.289 g/mol	logS: -7.97551	SlogP: 5.95929	Reactive groups: 0

Topological Properties
Globularity: 0.0495865	Sterimol/B1: 3.48251	Sterimol/B2: 3.71894	Sterimol/B3: 6.03745
Sterimol/B4: 7.27835	Sterimol/L: 15.7354

Surface and Volume Properties
Accessible surface: 621.598	Positive charged surface: 331.156	Negative charged surface: 285.574	Volume: 346.75
Hydrophobic surface: 576.005	Hydrophilic surface: 45.593

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.