MMsINC Database Search


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MMsINC code: MMs00705822

Type: Neutral
Formula: C₂₃H₂₁BrN₂O

SMILES:

Brc1ccccc1C(=O)N1c2c(cccc2)C(Nc2ccccc2)CC1C

InChI:

InChI=1/C23H21BrN2O/c1-16-15-21(25-17-9-3-2-4-10-17)19-12-6-8-14-22(19)26(16)23(27)18-11-5-7-13-20(18)24/h2-14,16,21,25H,15H2,1H3/t16-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=214.387 kcal/mol

Physical Properties
Molecular Weight: 421.338 g/mol	logS: -6.58145	SlogP: 6.1368	Reactive groups: 0

Topological Properties
Globularity: 0.0838736	Sterimol/B1: 2.01094	Sterimol/B2: 3.14018	Sterimol/B3: 4.68538
Sterimol/B4: 8.91959	Sterimol/L: 17.2639

Surface and Volume Properties
Accessible surface: 608.771	Positive charged surface: 318.211	Negative charged surface: 290.56	Volume: 367
Hydrophobic surface: 570.856	Hydrophilic surface: 37.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.