MMsINC Database Search


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MMsINC code: MMs00334482

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O=C1CC(Cc2[nH]c(C(OC\C=C\C)=O)c(c12)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H26N2O3/c1-5-6-11-27-22(26)21-14(2)20-18(23-21)12-16(13-19(20)25)15-7-9-17(10-8-15)24(3)4/h5-10,16,23H,11-13H2,1-4H3/b6-5+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.397 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -3.50481	SlogP: 4.03469	Reactive groups: 0

Topological Properties
Globularity: 0.0386853	Sterimol/B1: 2.12832	Sterimol/B2: 3.49476	Sterimol/B3: 3.96645
Sterimol/B4: 9.64976	Sterimol/L: 20.1482

Surface and Volume Properties
Accessible surface: 686.136	Positive charged surface: 482.939	Negative charged surface: 203.197	Volume: 371.625
Hydrophobic surface: 546.706	Hydrophilic surface: 139.43

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.