MMsINC Database Search


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MMsINC code: MMs01354476

Type: Neutral
Formula: C₂₂H₂₁BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCCCC1

InChI:

InChI=1/C22H21BrN2O/c23-16-12-10-15(11-13-16)21-14-19(18-8-4-5-9-20(18)25-21)22(26)24-17-6-2-1-3-7-17/h4-5,8-14,17H,1-3,6-7H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6274 kcal/mol

Physical Properties
Molecular Weight: 409.327 g/mol	logS: -7.07626	SlogP: 5.7268	Reactive groups: 0

Topological Properties
Globularity: 0.0345237	Sterimol/B1: 2.4425	Sterimol/B2: 3.15055	Sterimol/B3: 3.53648
Sterimol/B4: 12.2222	Sterimol/L: 16.3134

Surface and Volume Properties
Accessible surface: 645.249	Positive charged surface: 339.778	Negative charged surface: 294.4	Volume: 363.5
Hydrophobic surface: 600.716	Hydrophilic surface: 44.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.