MMsINC Database Search


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MMsINC code: MMs00639321

Type: Neutral
Formula: C₂₀H₁₉BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(CC)C

InChI:

InChI=1/C20H19BrN2O/c1-3-13(2)22-20(24)17-12-19(14-8-10-15(21)11-9-14)23-18-7-5-4-6-16(17)18/h4-13H,3H2,1-2H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.105 kcal/mol

Physical Properties
Molecular Weight: 383.289 g/mol	logS: -6.46131	SlogP: 5.1926	Reactive groups: 0

Topological Properties
Globularity: 0.0765339	Sterimol/B1: 1.969	Sterimol/B2: 5.1766	Sterimol/B3: 5.61323
Sterimol/B4: 9.05824	Sterimol/L: 14.5369

Surface and Volume Properties
Accessible surface: 620.851	Positive charged surface: 307.337	Negative charged surface: 301.723	Volume: 340.125
Hydrophobic surface: 536.972	Hydrophilic surface: 83.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.