MMsINC Database Search


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MMsINC code: MMs00744170

Type: Neutral
Formula: C₂₁H₁₈BrNO₂

SMILES:

Brc1ccccc1OCC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18BrNO2/c22-18-13-7-8-14-19(18)25-15-20(24)23-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,21H,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8474 kcal/mol

Physical Properties
Molecular Weight: 396.284 g/mol	logS: -6.23402	SlogP: 4.8292	Reactive groups: 0

Topological Properties
Globularity: 0.105381	Sterimol/B1: 2.24665	Sterimol/B2: 4.3541	Sterimol/B3: 4.72726
Sterimol/B4: 9.10072	Sterimol/L: 16.3099

Surface and Volume Properties
Accessible surface: 640.066	Positive charged surface: 306.881	Negative charged surface: 333.185	Volume: 351.25
Hydrophobic surface: 604.429	Hydrophilic surface: 35.637

Pharmacophoric Properties
Hydrogen bond donors: 1	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.