MMsINC Database Search


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

MMsINC code: MMs00741576

Type: Neutral
Formula: C₂₂H₁₉BrN₄O

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C22H19BrN4O/c23-17-8-6-16(7-9-17)21-14-19(18-4-1-2-5-20(18)26-21)22(28)25-10-3-12-27-13-11-24-15-27/h1-2,4-9,11,13-15H,3,10,12H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1879 kcal/mol

Physical Properties
Molecular Weight: 435.325 g/mol	logS: -6.09946	SlogP: 4.9473	Reactive groups: 0

Topological Properties
Globularity: 0.0220158	Sterimol/B1: 2.56056	Sterimol/B2: 3.43312	Sterimol/B3: 3.76123
Sterimol/B4: 13.1373	Sterimol/L: 16.7599

Surface and Volume Properties
Accessible surface: 692.213	Positive charged surface: 379.755	Negative charged surface: 301.387	Volume: 381.375
Hydrophobic surface: 602.297	Hydrophilic surface: 89.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.