MMsINC Database Search


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MMsINC code: MMs02726267

Type: Neutral
Formula: C₁₉H₁₉BrN₂O

SMILES:

Brc1cc(NC(=O)c2cc3c(n(CC)c(C)c3C)cc2)ccc1

InChI:

InChI=1/C19H19BrN2O/c1-4-22-13(3)12(2)17-10-14(8-9-18(17)22)19(23)21-16-7-5-6-15(20)11-16/h5-11H,4H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0928 kcal/mol

Physical Properties
Molecular Weight: 371.278 g/mol	logS: -5.43024	SlogP: 5.55924	Reactive groups: 0

Topological Properties
Globularity: 0.030558	Sterimol/B1: 2.37577	Sterimol/B2: 2.83674	Sterimol/B3: 3.98913
Sterimol/B4: 7.22642	Sterimol/L: 17.0211

Surface and Volume Properties
Accessible surface: 593.501	Positive charged surface: 299.837	Negative charged surface: 288.576	Volume: 331.25
Hydrophobic surface: 530.324	Hydrophilic surface: 63.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.