MMsINC Database Search


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

MMsINC code: MMs00895978

Type: Neutral
Formula: C₁₇H₂₄BrN₃O₃

SMILES:

Brc1cc(CNC(=O)C2CCCN(C2)C(=O)N(C)C)c(OC)cc1

InChI:

InChI=1/C17H24BrN3O3/c1-20(2)17(23)21-8-4-5-12(11-21)16(22)19-10-13-9-14(18)6-7-15(13)24-3/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5664 kcal/mol

Physical Properties
Molecular Weight: 398.301 g/mol	logS: -2.78245	SlogP: 2.7339	Reactive groups: 0

Topological Properties
Globularity: 0.169068	Sterimol/B1: 2.19822	Sterimol/B2: 3.46133	Sterimol/B3: 6.31047
Sterimol/B4: 8.56673	Sterimol/L: 14.0689

Surface and Volume Properties
Accessible surface: 626.945	Positive charged surface: 439.197	Negative charged surface: 187.748	Volume: 342.875
Hydrophobic surface: 557.482	Hydrophilic surface: 69.463

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.