MMsINC Database Search


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MMsINC code: MMs00529997

Type: Neutral
Formula: C₂₂H₂₀BrNO

SMILES:

Brc1ccc(cc1)CN(C(=O)c1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C22H20BrNO/c1-16-7-13-20(14-8-16)24(15-18-9-11-19(23)12-10-18)22(25)21-6-4-3-5-17(21)2/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.919 kcal/mol

Physical Properties
Molecular Weight: 394.312 g/mol	logS: -7.05501	SlogP: 6.17934	Reactive groups: 0

Topological Properties
Globularity: 0.165159	Sterimol/B1: 3.55059	Sterimol/B2: 4.00684	Sterimol/B3: 4.59466
Sterimol/B4: 8.0923	Sterimol/L: 15.1334

Surface and Volume Properties
Accessible surface: 590.738	Positive charged surface: 289.74	Negative charged surface: 300.998	Volume: 353.625
Hydrophobic surface: 566.453	Hydrophilic surface: 24.285

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

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Ions/Tautomers related molecules: no related molecules available.