MMsINC Database Search


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MMsINC code: MMs00163754

Type: Neutral
Formula: C₂₂H₁₉BrN₄O₂

SMILES:

Brc1cc2c(N(CC(=O)n3nc(cc3C)C)C(=O)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C22H19BrN4O2/c1-14-10-15(2)27(25-14)21(29)13-26-19-9-8-17(23)11-18(19)22(24-12-20(26)28)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.919 kcal/mol

Physical Properties
Molecular Weight: 451.324 g/mol	logS: -6.02627	SlogP: 3.78684	Reactive groups: 0

Topological Properties
Globularity: 0.139217	Sterimol/B1: 2.08405	Sterimol/B2: 4.80357	Sterimol/B3: 6.17832
Sterimol/B4: 8.17553	Sterimol/L: 17.1356

Surface and Volume Properties
Accessible surface: 675.529	Positive charged surface: 350.332	Negative charged surface: 325.197	Volume: 384.25
Hydrophobic surface: 597.807	Hydrophilic surface: 77.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.