MMsINC Database Search


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MMsINC code: MMs00144883

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₃

SMILES:

Brc1ccc(cc1)-c1ncn(c1)CC(O)COc1ccc(OC)cc1

InChI:

InChI=1/C19H19BrN2O3/c1-24-17-6-8-18(9-7-17)25-12-16(23)10-22-11-19(21-13-22)14-2-4-15(20)5-3-14/h2-9,11,13,16,23H,10,12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8939 kcal/mol

Physical Properties
Molecular Weight: 403.276 g/mol	logS: -5.06124	SlogP: 4.0275	Reactive groups: 0

Topological Properties
Globularity: 0.0392146	Sterimol/B1: 2.22449	Sterimol/B2: 4.03657	Sterimol/B3: 5.34049
Sterimol/B4: 5.3556	Sterimol/L: 22.4319

Surface and Volume Properties
Accessible surface: 666.93	Positive charged surface: 385.975	Negative charged surface: 280.955	Volume: 347.25
Hydrophobic surface: 588.264	Hydrophilic surface: 78.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.