MMsINC Database Search


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MMsINC code: MMs00250648

Type: Neutral
Formula: C₂₂H₁₉BrN₆O

SMILES:

Brc1ccc(cc1)C(=O)N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C22H19BrN6O/c23-17-8-6-16(7-9-17)22(30)28-12-10-27(11-13-28)20-19-14-26-29(21(19)25-15-24-20)18-4-2-1-3-5-18/h1-9,14-15H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.26 kcal/mol

Physical Properties
Molecular Weight: 463.339 g/mol	logS: -6.36521	SlogP: 3.5404	Reactive groups: 0

Topological Properties
Globularity: 0.0395081	Sterimol/B1: 3.68267	Sterimol/B2: 3.9806	Sterimol/B3: 4.53827
Sterimol/B4: 4.62981	Sterimol/L: 21.9732

Surface and Volume Properties
Accessible surface: 679.264	Positive charged surface: 388.374	Negative charged surface: 286.481	Volume: 391.125
Hydrophobic surface: 574.485	Hydrophilic surface: 104.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.