MMsINC Database Search


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

MMsINC code: MMs03355436

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

BrC1(CCCC)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H19BrN2O2/c1-2-3-14-19(20)17(23)21(15-10-6-4-7-11-15)22(18(19)24)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.95 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -6.28513	SlogP: 4.7252	Reactive groups: 0

Topological Properties
Globularity: 0.0866486	Sterimol/B1: 3.47326	Sterimol/B2: 5.20465	Sterimol/B3: 5.47942
Sterimol/B4: 5.57061	Sterimol/L: 15.4029

Surface and Volume Properties
Accessible surface: 585.646	Positive charged surface: 306.746	Negative charged surface: 278.9	Volume: 336.25
Hydrophobic surface: 448.661	Hydrophilic surface: 136.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.