MMsINC Database Search


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

MMsINC code: MMs01628377

Type: Neutral
Formula: C₂₂H₂₉NO₃

SMILES:

O(CC(=O)NCCC12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H29NO3/c1-15(24)19-2-4-20(5-3-19)26-14-21(25)23-7-6-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,16-18H,6-14H2,1H3,(H,23,25)/t16-,17+,18-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6341 kcal/mol

Physical Properties
Molecular Weight: 355.478 g/mol	logS: -6.77994	SlogP: 3.9907	Reactive groups: 0

Topological Properties
Globularity: 0.0300829	Sterimol/B1: 2.43555	Sterimol/B2: 3.6225	Sterimol/B3: 3.62727
Sterimol/B4: 5.83689	Sterimol/L: 20.6756

Surface and Volume Properties
Accessible surface: 644.788	Positive charged surface: 447.999	Negative charged surface: 196.789	Volume: 355.75
Hydrophobic surface: 543.049	Hydrophilic surface: 101.739

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.