MMsINC Database Search


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MMsINC code: MMs00908387

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₂

SMILES:

Brc1ccc(N2C(c3c(cccc3)C2=O)C(=O)NC2CCCC2)cc1

InChI:

InChI=1/C20H19BrN2O2/c21-13-9-11-15(12-10-13)23-18(19(24)22-14-5-1-2-6-14)16-7-3-4-8-17(16)20(23)25/h3-4,7-12,14,18H,1-2,5-6H2,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8803 kcal/mol

Physical Properties
Molecular Weight: 399.288 g/mol	logS: -5.59016	SlogP: 4.3049	Reactive groups: 0

Topological Properties
Globularity: 0.0628189	Sterimol/B1: 2.67718	Sterimol/B2: 3.076	Sterimol/B3: 3.80169
Sterimol/B4: 11.5074	Sterimol/L: 14.2699

Surface and Volume Properties
Accessible surface: 600.899	Positive charged surface: 306.286	Negative charged surface: 294.613	Volume: 341.625
Hydrophobic surface: 545.715	Hydrophilic surface: 55.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.