MMsINC Database Search


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

MMsINC code: MMs02008503

Type: Neutral
Formula: C₂₀H₂₀BrN₃O

SMILES:

Brc1ccc(N2CC(CC2=O)c2nc3c(n2CCC)cccc3)cc1

InChI:

InChI=1/C20H20BrN3O/c1-2-11-23-18-6-4-3-5-17(18)22-20(23)14-12-19(25)24(13-14)16-9-7-15(21)8-10-16/h3-10,14H,2,11-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3226 kcal/mol

Physical Properties
Molecular Weight: 398.304 g/mol	logS: -4.98057	SlogP: 4.9957	Reactive groups: 0

Topological Properties
Globularity: 0.112093	Sterimol/B1: 2.11334	Sterimol/B2: 4.26404	Sterimol/B3: 4.59104
Sterimol/B4: 9.37889	Sterimol/L: 18.0694

Surface and Volume Properties
Accessible surface: 622.124	Positive charged surface: 328.881	Negative charged surface: 293.243	Volume: 349
Hydrophobic surface: 547.27	Hydrophilic surface: 74.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.