MMsINC Database Search


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

MMsINC code: MMs03820645

Type: Neutral
Formula: C₂₆H₂₉NO₃

SMILES:

O(CCOC(=O)c1c2CC(CCc2nc2c1cccc2)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C26H29NO3/c1-26(2,3)18-13-14-23-21(17-18)24(20-11-7-8-12-22(20)27-23)25(28)30-16-15-29-19-9-5-4-6-10-19/h4-12,18H,13-17H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.363 kcal/mol

Physical Properties
Molecular Weight: 403.522 g/mol	logS: -7.34956	SlogP: 5.62154	Reactive groups: 0

Topological Properties
Globularity: 0.139127	Sterimol/B1: 2.72403	Sterimol/B2: 3.50576	Sterimol/B3: 5.56532
Sterimol/B4: 11.1662	Sterimol/L: 15.6951

Surface and Volume Properties
Accessible surface: 690.795	Positive charged surface: 428.593	Negative charged surface: 256.424	Volume: 408.75
Hydrophobic surface: 597.457	Hydrophilic surface: 93.338

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.