MMsINC Database Search


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MMsINC code: MMs02918687

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(Cc1ccc(cc1)C(=O)NCc1ncccc1)c1ccc(cc1)CC

InChI:

InChI=1/C22H22N2O2/c1-2-17-8-12-21(13-9-17)26-16-18-6-10-19(11-7-18)22(25)24-15-20-5-3-4-14-23-20/h3-14H,2,15-16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.231 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.00111	SlogP: 4.68577	Reactive groups: 0

Topological Properties
Globularity: 0.0351168	Sterimol/B1: 2.86529	Sterimol/B2: 3.69305	Sterimol/B3: 4.13653
Sterimol/B4: 7.12689	Sterimol/L: 21.0828

Surface and Volume Properties
Accessible surface: 675.056	Positive charged surface: 420.513	Negative charged surface: 254.544	Volume: 353.25
Hydrophobic surface: 581.73	Hydrophilic surface: 93.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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.