MMsINC Database Search


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

MMsINC code: MMs00961986

Type: Neutral
Formula: C₂₁H₁₈BrN₃O

SMILES:

Brc1ccc(NC2N(C(=O)c3c2cccc3)c2nccc(c2)C)cc1C

InChI:

InChI=1/C21H18BrN3O/c1-13-9-10-23-19(11-13)25-20(16-5-3-4-6-17(16)21(25)26)24-15-7-8-18(22)14(2)12-15/h3-12,20,24H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4395 kcal/mol

Physical Properties
Molecular Weight: 408.299 g/mol	logS: -5.62071	SlogP: 5.32754	Reactive groups: 0

Topological Properties
Globularity: 0.123546	Sterimol/B1: 2.16965	Sterimol/B2: 3.28224	Sterimol/B3: 4.54153
Sterimol/B4: 10.7935	Sterimol/L: 14.7808

Surface and Volume Properties
Accessible surface: 614.485	Positive charged surface: 325.29	Negative charged surface: 289.195	Volume: 354.125
Hydrophobic surface: 552.171	Hydrophilic surface: 62.314

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.