MMsINC Database Search


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MMsINC code: MMs03196318

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1

InChI:

InChI=1/C20H21BrN2O2/c21-15-8-6-7-14(13-15)19(24)23-18-12-5-4-11-17(18)20(25)22-16-9-2-1-3-10-16/h4-8,11-13,16H,1-3,9-10H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8155 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -6.06253	SlogP: 4.7639	Reactive groups: 0

Topological Properties
Globularity: 0.0553803	Sterimol/B1: 2.45859	Sterimol/B2: 3.34246	Sterimol/B3: 3.80639
Sterimol/B4: 11.252	Sterimol/L: 15.71

Surface and Volume Properties
Accessible surface: 634.197	Positive charged surface: 352.016	Negative charged surface: 282.181	Volume: 349.25
Hydrophobic surface: 580.142	Hydrophilic surface: 54.055

Pharmacophoric Properties
Hydrogen bond donors: 2	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.