MMsINC Database Search


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MMsINC code: MMs01059881

Type: Neutral
Formula: C₁₉H₁₉BrN₂O

SMILES:

Brc1cc(ccc1)CNC(=O)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C19H19BrN2O/c1-12-13(2)22(3)18-8-7-15(10-17(12)18)19(23)21-11-14-5-4-6-16(20)9-14/h4-10H,11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2402 kcal/mol

Physical Properties
Molecular Weight: 371.278 g/mol	logS: -5.04707	SlogP: 5.11324	Reactive groups: 0

Topological Properties
Globularity: 0.0392454	Sterimol/B1: 2.16938	Sterimol/B2: 3.75811	Sterimol/B3: 4.85355
Sterimol/B4: 7.10312	Sterimol/L: 17.3779

Surface and Volume Properties
Accessible surface: 617.136	Positive charged surface: 326.149	Negative charged surface: 285.182	Volume: 332.125
Hydrophobic surface: 563.417	Hydrophilic surface: 53.719

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.