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MMsINC code: MMs01033195

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H22N2O2/c1-16-9-6-7-12-19(16)22(26)20-13-8-14-24(20)15-21(25)23-17(2)18-10-4-3-5-11-18/h3-14,17H,15H2,1-2H3,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.456 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.68944	SlogP: 4.26682	Reactive groups: 0

Topological Properties
Globularity: 0.115715	Sterimol/B1: 2.2038	Sterimol/B2: 3.99175	Sterimol/B3: 5.94545
Sterimol/B4: 6.75946	Sterimol/L: 16.3529

Surface and Volume Properties
Accessible surface: 628.564	Positive charged surface: 360.468	Negative charged surface: 268.097	Volume: 351.875
Hydrophobic surface: 549.042	Hydrophilic surface: 79.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.