MMsINC Database Search


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

MMsINC code: MMs00186100

Type: Neutral
Formula: C₂₄H₂₁NO₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2c(c3c1CCC3)c1c(cc2)cccc1

InChI:

InChI=1/C24H21NO2/c1-26-16-11-13-22(27-2)20(14-16)24-19-9-5-8-18(19)23-17-7-4-3-6-15(17)10-12-21(23)25-24/h3-4,6-7,10-14H,5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.017 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -7.39481	SlogP: 5.56084	Reactive groups: 0

Topological Properties
Globularity: 0.0668506	Sterimol/B1: 1.98666	Sterimol/B2: 4.11478	Sterimol/B3: 5.19406
Sterimol/B4: 7.11786	Sterimol/L: 17.2577

Surface and Volume Properties
Accessible surface: 610.157	Positive charged surface: 415.713	Negative charged surface: 175.801	Volume: 352.5
Hydrophobic surface: 581.155	Hydrophilic surface: 29.002

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.