MMsINC Database Search


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MMsINC code: MMs02008603

Type: Neutral
Formula: C₂₁H₂₂BrN₃O

SMILES:

Brc1ccccc1N1CC(CC1=O)c1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C21H22BrN3O/c1-2-3-12-24-19-11-7-5-9-17(19)23-21(24)15-13-20(26)25(14-15)18-10-6-4-8-16(18)22/h4-11,15H,2-3,12-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4337 kcal/mol

Physical Properties
Molecular Weight: 412.331 g/mol	logS: -5.49579	SlogP: 5.3858	Reactive groups: 0

Topological Properties
Globularity: 0.100838	Sterimol/B1: 2.33342	Sterimol/B2: 2.50356	Sterimol/B3: 5.587
Sterimol/B4: 10.2865	Sterimol/L: 16.4657

Surface and Volume Properties
Accessible surface: 646.897	Positive charged surface: 362.345	Negative charged surface: 284.552	Volume: 367.625
Hydrophobic surface: 574.736	Hydrophilic surface: 72.161

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.