MMsINC Database Search


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

MMsINC code: MMs01568585

Type: Neutral
Formula: C₁₆H₂₁BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)NC1CCCC(C)C1C)=O

InChI:

InChI=1/C16H21BrN2O3/c1-10-4-3-5-14(11(10)2)19-15(20)9-22-16(21)12-6-13(17)8-18-7-12/h6-8,10-11,14H,3-5,9H2,1-2H3,(H,19,20)/t10-,11+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2278 kcal/mol

Physical Properties
Molecular Weight: 369.259 g/mol	logS: -3.95956	SlogP: 2.9418	Reactive groups: 0

Topological Properties
Globularity: 0.041303	Sterimol/B1: 2.85541	Sterimol/B2: 3.16251	Sterimol/B3: 3.87955
Sterimol/B4: 5.47214	Sterimol/L: 19.5175

Surface and Volume Properties
Accessible surface: 596.632	Positive charged surface: 371.85	Negative charged surface: 224.782	Volume: 317.125
Hydrophobic surface: 466.152	Hydrophilic surface: 130.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.