MMsINC Database Search


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MMsINC code: MMs00117842

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H23NO2/c1-14(2)16-8-10-18(11-9-16)22(23-15(3)24)21-19-7-5-4-6-17(19)12-13-20(21)25/h4-14,22,25H,1-3H3,(H,23,24)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9709 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.32656	SlogP: 4.9898	Reactive groups: 0

Topological Properties
Globularity: 0.198136	Sterimol/B1: 3.73198	Sterimol/B2: 3.95772	Sterimol/B3: 5.47041
Sterimol/B4: 8.05789	Sterimol/L: 14.4583

Surface and Volume Properties
Accessible surface: 593.183	Positive charged surface: 352.358	Negative charged surface: 232.495	Volume: 341.25
Hydrophobic surface: 495.472	Hydrophilic surface: 97.711

Pharmacophoric Properties
Hydrogen bond donors: 2	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.