MMsINC Database Search


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MMsINC code: MMs00788637

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(N(C)c1ccccc1)c1cc(NC(=O)Cc2ccccc2)ccc1

InChI:

InChI=1/C22H20N2O2/c1-24(20-13-6-3-7-14-20)22(26)18-11-8-12-19(16-18)23-21(25)15-17-9-4-2-5-10-17/h2-14,16H,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.747 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.28034	SlogP: 4.14437	Reactive groups: 0

Topological Properties
Globularity: 0.0626044	Sterimol/B1: 3.0881	Sterimol/B2: 4.45612	Sterimol/B3: 4.83991
Sterimol/B4: 6.73863	Sterimol/L: 16.5349

Surface and Volume Properties
Accessible surface: 622.894	Positive charged surface: 371.811	Negative charged surface: 251.083	Volume: 341
Hydrophobic surface: 560.526	Hydrophilic surface: 62.368

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.