MMsINC Database Search


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MMsINC code: MMs00668492

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C)c1ccccc1CNC(=O)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C22H20N2O3/c1-27-20-13-6-5-10-18(20)15-23-21(25)17-11-7-12-19(14-17)24-22(26)16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0378 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.31928	SlogP: 4.1439	Reactive groups: 0

Topological Properties
Globularity: 0.061483	Sterimol/B1: 2.19196	Sterimol/B2: 2.99385	Sterimol/B3: 6.57964
Sterimol/B4: 6.90997	Sterimol/L: 20.4997

Surface and Volume Properties
Accessible surface: 656.241	Positive charged surface: 394.398	Negative charged surface: 261.843	Volume: 353
Hydrophobic surface: 571.756	Hydrophilic surface: 84.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.