MMsINC Database Search


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MMsINC code: MMs00669013

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5351 kcal/mol

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

Topological Properties
Globularity: 0.048496	Sterimol/B1: 2.45271	Sterimol/B2: 3.43162	Sterimol/B3: 3.65437
Sterimol/B4: 11.3713	Sterimol/L: 16.0317

Surface and Volume Properties
Accessible surface: 633.411	Positive charged surface: 349.066	Negative charged surface: 284.344	Volume: 351.875
Hydrophobic surface: 582.031	Hydrophilic surface: 51.38

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.