MMsINC Database Search


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

MMsINC code: MMs03834020

Type: Neutral
Formula: C₁₉H₂₀BrNO₂

SMILES:

Brc1cc(ccc1OC)C(=O)N(CC1CC1)Cc1ccccc1

InChI:

InChI=1/C19H20BrNO2/c1-23-18-10-9-16(11-17(18)20)19(22)21(13-15-7-8-15)12-14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7798 kcal/mol

Physical Properties
Molecular Weight: 374.278 g/mol	logS: -4.9624	SlogP: 4.7765	Reactive groups: 0

Topological Properties
Globularity: 0.103866	Sterimol/B1: 3.1546	Sterimol/B2: 4.79536	Sterimol/B3: 5.77153
Sterimol/B4: 6.8161	Sterimol/L: 15.3872

Surface and Volume Properties
Accessible surface: 592.182	Positive charged surface: 340.555	Negative charged surface: 251.627	Volume: 334.375
Hydrophobic surface: 522.803	Hydrophilic surface: 69.379

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.