MMsINC Database Search


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MMsINC code: MMs00635637

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1ccccc1-c1ccccc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C22H20N2O2/c1-2-21(25)23-18-14-12-17(13-15-18)22(26)24-20-11-7-6-10-19(20)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.546 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.19247	SlogP: 4.9544	Reactive groups: 0

Topological Properties
Globularity: 0.0390207	Sterimol/B1: 2.49403	Sterimol/B2: 4.66559	Sterimol/B3: 4.94923
Sterimol/B4: 6.44628	Sterimol/L: 18.0585

Surface and Volume Properties
Accessible surface: 628.567	Positive charged surface: 367.279	Negative charged surface: 257.947	Volume: 343.5
Hydrophobic surface: 534.203	Hydrophilic surface: 94.364

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.