MMsINC Database Search


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MMsINC code: MMs02716269

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C20H21BrN2O2/c1-13(2)14-3-9-18(10-4-14)23-12-15(11-19(23)24)20(25)22-17-7-5-16(21)6-8-17/h3-10,13,15H,11-12H2,1-2H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5953 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.8594	SlogP: 4.5641	Reactive groups: 0

Topological Properties
Globularity: 0.0572685	Sterimol/B1: 3.75027	Sterimol/B2: 3.89038	Sterimol/B3: 4.17977
Sterimol/B4: 7.52216	Sterimol/L: 18.5573

Surface and Volume Properties
Accessible surface: 635.36	Positive charged surface: 344.395	Negative charged surface: 290.965	Volume: 352.625
Hydrophobic surface: 529.216	Hydrophilic surface: 106.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.