MMsINC Database Search


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MMsINC code: MMs01288668

Type: Neutral
Formula: C₂₃H₂₁BrN₂O₂

SMILES:

Brc1ccc(cc1)C(NC(=O)c1ccccc1C)NC(=O)c1ccccc1C

InChI:

InChI=1/C23H21BrN2O2/c1-15-7-3-5-9-19(15)22(27)25-21(17-11-13-18(24)14-12-17)26-23(28)20-10-6-4-8-16(20)2/h3-14,21H,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6977 kcal/mol

Physical Properties
Molecular Weight: 437.337 g/mol	logS: -7.15834	SlogP: 5.02004	Reactive groups: 0

Topological Properties
Globularity: 0.154224	Sterimol/B1: 2.35645	Sterimol/B2: 2.53947	Sterimol/B3: 5.95126
Sterimol/B4: 12.109	Sterimol/L: 15.5068

Surface and Volume Properties
Accessible surface: 680.276	Positive charged surface: 324.545	Negative charged surface: 355.731	Volume: 389.5
Hydrophobic surface: 640.531	Hydrophilic surface: 39.745

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.