MMsINC Database Search


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MMsINC code: MMs00187326

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1cc(C)c(NC(=O)c2cc3c(cc2)C(=O)N(CC(C)C)C3=O)cc1

InChI:

InChI=1/C20H19BrN2O3/c1-11(2)10-23-19(25)15-6-4-13(9-16(15)20(23)26)18(24)22-17-7-5-14(21)8-12(17)3/h4-9,11H,10H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.811 kcal/mol

Physical Properties
Molecular Weight: 415.287 g/mol	logS: -5.88633	SlogP: 4.26182	Reactive groups: 0

Topological Properties
Globularity: 0.0294638	Sterimol/B1: 2.5368	Sterimol/B2: 2.99481	Sterimol/B3: 3.8869
Sterimol/B4: 6.49506	Sterimol/L: 20.3753

Surface and Volume Properties
Accessible surface: 634.846	Positive charged surface: 323.533	Negative charged surface: 311.312	Volume: 352.75
Hydrophobic surface: 499.221	Hydrophilic surface: 135.625

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.