MMsINC Database Search


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MMsINC code: MMs00944346

Type: Neutral
Formula: C₂₂H₂₁BrN₂O

SMILES:

Brc1cc(ccc1NC(=O)c1ccc(cc1)-c1ncc(cc1)CCC)C

InChI:

InChI=1/C22H21BrN2O/c1-3-4-16-6-12-20(24-14-16)17-7-9-18(10-8-17)22(26)25-21-11-5-15(2)13-19(21)23/h5-14H,3-4H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.01 kcal/mol

Physical Properties
Molecular Weight: 409.327 g/mol	logS: -7.24713	SlogP: 6.02429	Reactive groups: 0

Topological Properties
Globularity: 0.0115825	Sterimol/B1: 2.46896	Sterimol/B2: 3.68642	Sterimol/B3: 4.11043
Sterimol/B4: 5.11166	Sterimol/L: 22.4043

Surface and Volume Properties
Accessible surface: 670.599	Positive charged surface: 361.716	Negative charged surface: 303.573	Volume: 369.125
Hydrophobic surface: 602.626	Hydrophilic surface: 67.973

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.