MMsINC Database Search


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MMsINC code: MMs03042813

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccc(cc1)-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O

InChI:

InChI=1/C20H21BrN2O2/c1-12-5-10-16(20(24)25)17-15(4-2-3-11-22)19(23-18(12)17)13-6-8-14(21)9-7-13/h5-10,23H,2-4,11,22H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4355 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.42015	SlogP: 4.88539	Reactive groups: 0

Topological Properties
Globularity: 0.131516	Sterimol/B1: 2.60617	Sterimol/B2: 4.51858	Sterimol/B3: 6.4322
Sterimol/B4: 7.60747	Sterimol/L: 14.4935

Surface and Volume Properties
Accessible surface: 622.537	Positive charged surface: 353.257	Negative charged surface: 265.269	Volume: 348.875
Hydrophobic surface: 473.802	Hydrophilic surface: 148.735

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.