MMsINC Database Search


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MMsINC code: MMs00661651

Type: Neutral
Formula: C₂₁H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(NC(=O)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C21H18BrNO/c1-15-7-5-6-10-19(15)21(24)23-20(16-8-3-2-4-9-16)17-11-13-18(22)14-12-17/h2-14,20H,1H3,(H,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5761 kcal/mol

Physical Properties
Molecular Weight: 380.285 g/mol	logS: -6.63112	SlogP: 5.37242	Reactive groups: 0

Topological Properties
Globularity: 0.20431	Sterimol/B1: 2.16999	Sterimol/B2: 4.91797	Sterimol/B3: 6.46221
Sterimol/B4: 7.45257	Sterimol/L: 15.0348

Surface and Volume Properties
Accessible surface: 604.546	Positive charged surface: 280.737	Negative charged surface: 323.809	Volume: 341.75
Hydrophobic surface: 586.785	Hydrophilic surface: 17.761

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

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Ions/Tautomers related molecules: no related molecules available.