MMsINC Database Search


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

MMsINC code: MMs00746138

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCCCOc1c2ncccc2ccc1)c1cc(ccc1C)C

InChI:

InChI=1/C21H23NO2/c1-16-10-11-17(2)20(15-16)24-14-4-3-13-23-19-9-5-7-18-8-6-12-22-21(18)19/h5-12,15H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8974 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.90645	SlogP: 5.08964	Reactive groups: 0

Topological Properties
Globularity: 0.00744207	Sterimol/B1: 2.1632	Sterimol/B2: 2.51279	Sterimol/B3: 2.52407
Sterimol/B4: 7.8283	Sterimol/L: 19.5489

Surface and Volume Properties
Accessible surface: 643.222	Positive charged surface: 429.739	Negative charged surface: 208.173	Volume: 335.75
Hydrophobic surface: 619.878	Hydrophilic surface: 23.344

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.