MMsINC Database Search


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

MMsINC code: MMs02723933

Type: Neutral
Formula: C₁₉H₂₀BrNO₃

SMILES:

Brc1cc2OCCCOc2cc1C(NC(=O)Cc1ccccc1)C

InChI:

InChI=1/C19H20BrNO3/c1-13(21-19(22)10-14-6-3-2-4-7-14)15-11-17-18(12-16(15)20)24-9-5-8-23-17/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0839 kcal/mol

Physical Properties
Molecular Weight: 390.277 g/mol	logS: -5.22935	SlogP: 4.12577	Reactive groups: 0

Topological Properties
Globularity: 0.0645391	Sterimol/B1: 2.134	Sterimol/B2: 4.15398	Sterimol/B3: 5.75122
Sterimol/B4: 6.24621	Sterimol/L: 18.3015

Surface and Volume Properties
Accessible surface: 613.021	Positive charged surface: 363.734	Negative charged surface: 249.287	Volume: 334.125
Hydrophobic surface: 543.542	Hydrophilic surface: 69.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.