MMsINC Database Search


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MMsINC code: MMs00727908

Type: Neutral
Formula: C₁₆H₁₉BrN₂O₂

SMILES:

Brc1oc(cc1)C(=O)Nc1ccc(N(CC)CC)cc1C

InChI:

InChI=1/C16H19BrN2O2/c1-4-19(5-2)12-6-7-13(11(3)10-12)18-16(20)14-8-9-15(17)21-14/h6-10H,4-5H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8406 kcal/mol

Physical Properties
Molecular Weight: 351.244 g/mol	logS: -5.25039	SlogP: 4.44902	Reactive groups: 0

Topological Properties
Globularity: 0.0516656	Sterimol/B1: 2.10498	Sterimol/B2: 2.45945	Sterimol/B3: 4.65887
Sterimol/B4: 6.94079	Sterimol/L: 16.5834

Surface and Volume Properties
Accessible surface: 576.754	Positive charged surface: 315.276	Negative charged surface: 261.478	Volume: 304.375
Hydrophobic surface: 474.352	Hydrophilic surface: 102.402

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.