MMsINC Database Search


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MMsINC code: MMs02916745

Type: Neutral
Formula: C₂₁H₂₁BrN₂O

SMILES:

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

InChI:

InChI=1/C21H21BrN2O/c1-14(2)11-12-23-21(25)18-13-20(15-7-9-16(22)10-8-15)24-19-6-4-3-5-17(18)19/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2311 kcal/mol

Physical Properties
Molecular Weight: 397.316 g/mol	logS: -7.16454	SlogP: 5.4402	Reactive groups: 0

Topological Properties
Globularity: 0.0186586	Sterimol/B1: 2.39823	Sterimol/B2: 3.64727	Sterimol/B3: 6.68218
Sterimol/B4: 8.66803	Sterimol/L: 16.1497

Surface and Volume Properties
Accessible surface: 653.721	Positive charged surface: 333.477	Negative charged surface: 309.173	Volume: 355.75
Hydrophobic surface: 557.843	Hydrophilic surface: 95.878

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.