MMsINC Database Search


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MMsINC code: MMs01453936

Type: Neutral
Formula: C₂₁H₂₀BrN₃O₂

SMILES:

Brc1ccccc1NC(=O)CN(C(=O)c1cc(nc2c1cc(cc2)C)C)C

InChI:

InChI=1/C21H20BrN3O2/c1-13-8-9-18-15(10-13)16(11-14(2)23-18)21(27)25(3)12-20(26)24-19-7-5-4-6-17(19)22/h4-11H,12H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.152 kcal/mol

Physical Properties
Molecular Weight: 426.314 g/mol	logS: -5.88769	SlogP: 4.32484	Reactive groups: 0

Topological Properties
Globularity: 0.0824563	Sterimol/B1: 2.36842	Sterimol/B2: 3.92929	Sterimol/B3: 5.05001
Sterimol/B4: 9.27826	Sterimol/L: 16.7371

Surface and Volume Properties
Accessible surface: 665.3	Positive charged surface: 369.172	Negative charged surface: 291.237	Volume: 369.125
Hydrophobic surface: 594.193	Hydrophilic surface: 71.107

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.