MMsINC Database Search


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MMsINC code: MMs00517073

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N1CC(CCC1)C

InChI:

InChI=1/C20H21BrN2O2/c1-14-5-4-12-23(13-14)20(25)17-6-2-3-7-18(17)22-19(24)15-8-10-16(21)11-9-15/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9394 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.44132	SlogP: 4.5735	Reactive groups: 0

Topological Properties
Globularity: 0.0634291	Sterimol/B1: 2.89251	Sterimol/B2: 3.3472	Sterimol/B3: 3.76992
Sterimol/B4: 10.1149	Sterimol/L: 15.0191

Surface and Volume Properties
Accessible surface: 616.111	Positive charged surface: 332.687	Negative charged surface: 283.424	Volume: 352.5
Hydrophobic surface: 541.426	Hydrophilic surface: 74.685

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.