MMsINC Database Search


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

MMsINC code: MMs00734644

Type: Neutral
Formula: C₁₉H₂₀BrClN₂O

SMILES:

Brc1cc(C(=O)Nc2ccc(N3CCCCC3C)cc2)c(Cl)cc1

InChI:

InChI=1/C19H20BrClN2O/c1-13-4-2-3-11-23(13)16-8-6-15(7-9-16)22-19(24)17-12-14(20)5-10-18(17)21/h5-10,12-13H,2-4,11H2,1H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.163 kcal/mol

Physical Properties
Molecular Weight: 407.739 g/mol	logS: -6.18832	SlogP: 5.7336	Reactive groups: 0

Topological Properties
Globularity: 0.0527119	Sterimol/B1: 2.33175	Sterimol/B2: 3.64628	Sterimol/B3: 5.11712
Sterimol/B4: 6.11195	Sterimol/L: 18.2921

Surface and Volume Properties
Accessible surface: 618.109	Positive charged surface: 325.982	Negative charged surface: 292.127	Volume: 345.875
Hydrophobic surface: 567.129	Hydrophilic surface: 50.98

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.