MMsINC Database Search


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MMsINC code: MMs02685205

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

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

InChI:

InChI=1/C22H23NO2/c1-3-6-20(25)23-22(17-11-9-15(2)10-12-17)21-18-8-5-4-7-16(18)13-14-19(21)24/h4-5,7-14,22,24H,3,6H2,1-2H3,(H,23,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7841 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.01311	SlogP: 4.95502	Reactive groups: 0

Topological Properties
Globularity: 0.237522	Sterimol/B1: 2.51716	Sterimol/B2: 4.55888	Sterimol/B3: 5.38409
Sterimol/B4: 9.75469	Sterimol/L: 15.2888

Surface and Volume Properties
Accessible surface: 610.675	Positive charged surface: 371.436	Negative charged surface: 228.406	Volume: 338.875
Hydrophobic surface: 535.575	Hydrophilic surface: 75.1

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.