MMsINC Database Search


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MMsINC code: MMs00741189

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C20H21BrN2O2/c1-13(2)14-3-7-17(8-4-14)22-20(25)15-11-19(24)23(12-15)18-9-5-16(21)6-10-18/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)=79.3611 kcal/mol

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

Topological Properties
Globularity: 0.0656105	Sterimol/B1: 2.35763	Sterimol/B2: 4.63859	Sterimol/B3: 5.03264
Sterimol/B4: 6.31609	Sterimol/L: 18.4909

Surface and Volume Properties
Accessible surface: 640.369	Positive charged surface: 346.484	Negative charged surface: 293.885	Volume: 352.375
Hydrophobic surface: 533.073	Hydrophilic surface: 107.296

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.