MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00999058

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₃

SMILES:

Brc1cc(ccc1O)-c1oc2c(n1)cc(NC(=O)CCCCC)cc2

InChI:

InChI=1/C19H19BrN2O3/c1-2-3-4-5-18(24)21-13-7-9-17-15(11-13)22-19(25-17)12-6-8-16(23)14(20)10-12/h6-11,23H,2-5H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5459 kcal/mol

Physical Properties
Molecular Weight: 403.276 g/mol	logS: -7.38587	SlogP: 5.4817	Reactive groups: 0

Topological Properties
Globularity: 0.0103842	Sterimol/B1: 2.86702	Sterimol/B2: 3.02344	Sterimol/B3: 4.67003
Sterimol/B4: 7.38591	Sterimol/L: 20.5995

Surface and Volume Properties
Accessible surface: 658.104	Positive charged surface: 386.153	Negative charged surface: 271.952	Volume: 345
Hydrophobic surface: 511.259	Hydrophilic surface: 146.845

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.