MMsINC Database Search


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MMsINC code: MMs00556575

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2C(C)C)cc1

InChI:

InChI=1/C20H21BrN2O2/c1-13(2)17-5-3-4-6-18(17)22-20(25)14-11-19(24)23(12-14)16-9-7-15(21)8-10-16/h3-10,13-14H,11-12H2,1-2H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6543 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.54595	SlogP: 4.5641	Reactive groups: 0

Topological Properties
Globularity: 0.0364218	Sterimol/B1: 2.41871	Sterimol/B2: 2.86027	Sterimol/B3: 4.69897
Sterimol/B4: 7.15754	Sterimol/L: 18.6544

Surface and Volume Properties
Accessible surface: 626.873	Positive charged surface: 329.883	Negative charged surface: 296.99	Volume: 351.125
Hydrophobic surface: 525.994	Hydrophilic surface: 100.879

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.