MMsINC Database Search


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MMsINC code: MMs02008602

Type: Neutral
Formula: C₂₁H₂₂BrN₃O

SMILES:

Brc1ccccc1N1CC(CC1=O)c1nc2c(n1CC(C)C)cccc2

InChI:

InChI=1/C21H22BrN3O/c1-14(2)12-25-19-10-6-4-8-17(19)23-21(25)15-11-20(26)24(13-15)18-9-5-3-7-16(18)22/h3-10,14-15H,11-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4765 kcal/mol

Physical Properties
Molecular Weight: 412.331 g/mol	logS: -5.18234	SlogP: 5.2417	Reactive groups: 0

Topological Properties
Globularity: 0.068693	Sterimol/B1: 2.08117	Sterimol/B2: 2.97858	Sterimol/B3: 4.59588
Sterimol/B4: 9.6355	Sterimol/L: 16.5486

Surface and Volume Properties
Accessible surface: 628.053	Positive charged surface: 342.855	Negative charged surface: 285.198	Volume: 365.875
Hydrophobic surface: 541.241	Hydrophilic surface: 86.812

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.