MMsINC Database Search


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MMsINC code: MMs00668760

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H19BrN2O2/c20-16-8-6-15(7-9-16)19(24)22-12-10-14(11-13-22)18(23)21-17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8281 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -4.8207	SlogP: 3.94	Reactive groups: 0

Topological Properties
Globularity: 0.0978767	Sterimol/B1: 3.39977	Sterimol/B2: 4.4177	Sterimol/B3: 4.82649
Sterimol/B4: 6.09561	Sterimol/L: 17.56

Surface and Volume Properties
Accessible surface: 607.693	Positive charged surface: 324.675	Negative charged surface: 283.017	Volume: 333.625
Hydrophobic surface: 540.87	Hydrophilic surface: 66.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.