MMsINC Database Search


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

MMsINC code: MMs02753657

Type: Neutral
Formula: C₁₈H₁₅BrN₂O

SMILES:

Brc1cc(ccc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C18H15BrN2O/c19-13-5-3-4-12(10-13)18(22)21-9-8-15-14-6-1-2-7-16(14)20-17(15)11-21/h1-7,10,20H,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4418 kcal/mol

Physical Properties
Molecular Weight: 355.235 g/mol	logS: -4.91	SlogP: 4.39527	Reactive groups: 0

Topological Properties
Globularity: 0.0866314	Sterimol/B1: 3.09489	Sterimol/B2: 4.77035	Sterimol/B3: 4.82717
Sterimol/B4: 5.0486	Sterimol/L: 14.9014

Surface and Volume Properties
Accessible surface: 546.664	Positive charged surface: 275.181	Negative charged surface: 266.199	Volume: 297.75
Hydrophobic surface: 485.326	Hydrophilic surface: 61.338

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