MMsINC Database Search


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

MMsINC code: MMs00720604

Type: Neutral
Formula: C₂₄H₂₉NO₃

SMILES:

O(CCOCCOc1c2nc(ccc2ccc1)C)c1cc(cc(c1)C)C(C)C

InChI:

InChI=1/C24H29NO3/c1-17(2)21-14-18(3)15-22(16-21)27-12-10-26-11-13-28-23-7-5-6-20-9-8-19(4)25-24(20)23/h5-9,14-17H,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.282 kcal/mol

Physical Properties
Molecular Weight: 379.5 g/mol	logS: -6.30283	SlogP: 5.44944	Reactive groups: 0

Topological Properties
Globularity: 0.166479	Sterimol/B1: 2.07842	Sterimol/B2: 4.07845	Sterimol/B3: 5.96442
Sterimol/B4: 8.90868	Sterimol/L: 17.2177

Surface and Volume Properties
Accessible surface: 754.111	Positive charged surface: 524.672	Negative charged surface: 223.846	Volume: 395.75
Hydrophobic surface: 687.37	Hydrophilic surface: 66.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.