MMsINC Database Search


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MMsINC code: MMs00199275

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₂

SMILES:

Brc1ccccc1CN1CCN(CC1)C(=O)COc1ccccc1

InChI:

InChI=1/C19H21BrN2O2/c20-18-9-5-4-6-16(18)14-21-10-12-22(13-11-21)19(23)15-24-17-7-2-1-3-8-17/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.976 kcal/mol

Physical Properties
Molecular Weight: 389.293 g/mol	logS: -4.40686	SlogP: 3.4387	Reactive groups: 0

Topological Properties
Globularity: 0.04538	Sterimol/B1: 3.15673	Sterimol/B2: 3.49094	Sterimol/B3: 3.86846
Sterimol/B4: 6.97952	Sterimol/L: 17.4942

Surface and Volume Properties
Accessible surface: 611.628	Positive charged surface: 354.982	Negative charged surface: 256.647	Volume: 342.125
Hydrophobic surface: 561.505	Hydrophilic surface: 50.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00199276
ASINEX-ZINC00865064