MMsINC Database Search


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

MMsINC code: MMs03431788

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O1CCC(CC1)(CNC(=O)\C=C/c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H25NO3/c1-25-20-10-7-18(8-11-20)9-12-21(24)23-17-22(13-15-26-16-14-22)19-5-3-2-4-6-19/h2-12H,13-17H2,1H3,(H,23,24)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.44 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -4.36072	SlogP: 3.573	Reactive groups: 0

Topological Properties
Globularity: 0.120674	Sterimol/B1: 3.69153	Sterimol/B2: 3.71538	Sterimol/B3: 5.08262
Sterimol/B4: 6.94341	Sterimol/L: 15.4649

Surface and Volume Properties
Accessible surface: 620.213	Positive charged surface: 431.351	Negative charged surface: 188.862	Volume: 355.375
Hydrophobic surface: 581.689	Hydrophilic surface: 38.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.