MMsINC Database Search


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MMsINC code: MMs01420429

Type: Neutral
Formula: C₂₃H₁₉BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2N(Cc3c(C2)cccc3)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C23H19BrN2O2/c24-19-10-12-20(13-11-19)25-22(27)21-14-17-8-4-5-9-18(17)15-26(21)23(28)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,25,27)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.517 kcal/mol

Physical Properties
Molecular Weight: 435.321 g/mol	logS: -6.46361	SlogP: 4.92127	Reactive groups: 0

Topological Properties
Globularity: 0.129908	Sterimol/B1: 2.35788	Sterimol/B2: 3.51919	Sterimol/B3: 4.17527
Sterimol/B4: 10.8667	Sterimol/L: 17.1184

Surface and Volume Properties
Accessible surface: 654.253	Positive charged surface: 321.124	Negative charged surface: 333.129	Volume: 374.625
Hydrophobic surface: 614.402	Hydrophilic surface: 39.851

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.