MMsINC Database Search


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MMsINC code: MMs03065839

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccccc1-c1[nH]c2c(cc(cc2)CC(O)=O)c1CCCCN

InChI:

InChI=1/C20H21BrN2O2/c21-17-7-2-1-6-15(17)20-14(5-3-4-10-22)16-11-13(12-19(24)25)8-9-18(16)23-20/h1-2,6-9,11,23H,3-5,10,12,22H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2029 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.32115	SlogP: 4.50584	Reactive groups: 0

Topological Properties
Globularity: 0.103268	Sterimol/B1: 2.43616	Sterimol/B2: 3.03048	Sterimol/B3: 6.29091
Sterimol/B4: 9.26635	Sterimol/L: 15.7399

Surface and Volume Properties
Accessible surface: 638.89	Positive charged surface: 385.464	Negative charged surface: 250.068	Volume: 352.25
Hydrophobic surface: 455.916	Hydrophilic surface: 182.974

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.