MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03429099

Type: Neutral
Formula: C₂₂H₃₂N₂O₂

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(cc(c2)C)C)=C1N(C(COC)C)C

InChI:

InChI=1/C22H32N2O2/c1-8-19-17(5)23-22(25)21(24(6)16(4)13-26-7)20(19)12-18-10-14(2)9-15(3)11-18/h9-11,16H,8,12-13H2,1-7H3,(H,23,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.322 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -4.74876	SlogP: 3.88051	Reactive groups: 0

Topological Properties
Globularity: 0.241051	Sterimol/B1: 2.07172	Sterimol/B2: 4.96683	Sterimol/B3: 6.05098
Sterimol/B4: 7.6128	Sterimol/L: 13.4619

Surface and Volume Properties
Accessible surface: 607.454	Positive charged surface: 429.189	Negative charged surface: 178.266	Volume: 377.875
Hydrophobic surface: 511.756	Hydrophilic surface: 95.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.