MMsINC Database Search


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

MMsINC code: MMs00419727

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)c2ccccc2C)ccc1

InChI:

InChI=1/C18H17BrN2O2/c1-12-5-2-3-8-16(12)21-11-13(9-17(21)22)18(23)20-15-7-4-6-14(19)10-15/h2-8,10,13H,9,11H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6169 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -4.51551	SlogP: 3.74912	Reactive groups: 0

Topological Properties
Globularity: 0.0429553	Sterimol/B1: 3.14616	Sterimol/B2: 3.18973	Sterimol/B3: 4.1792
Sterimol/B4: 7.33955	Sterimol/L: 16.0807

Surface and Volume Properties
Accessible surface: 576.04	Positive charged surface: 285.458	Negative charged surface: 290.582	Volume: 319.625
Hydrophobic surface: 511.331	Hydrophilic surface: 64.709

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.