MMsINC Database Search


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MMsINC code: MMs02720091

Type: Neutral
Formula: C₂₃H₂₁BrN₄O

SMILES:

Brc1cc2c(nc(cc2C(=O)NCc2cnn(C)c2C)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C23H21BrN4O/c1-14-4-6-16(7-5-14)22-11-20(19-10-18(24)8-9-21(19)27-22)23(29)25-12-17-13-26-28(3)15(17)2/h4-11,13H,12H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2159 kcal/mol

Physical Properties
Molecular Weight: 449.352 g/mol	logS: -6.49038	SlogP: 5.57024	Reactive groups: 0

Topological Properties
Globularity: 0.0559575	Sterimol/B1: 2.02961	Sterimol/B2: 3.85154	Sterimol/B3: 4.23361
Sterimol/B4: 14.5551	Sterimol/L: 15.1286

Surface and Volume Properties
Accessible surface: 716.136	Positive charged surface: 390.294	Negative charged surface: 315.222	Volume: 397.75
Hydrophobic surface: 634.266	Hydrophilic surface: 81.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.