MMsINC Database Search


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

MMsINC code: MMs00910424

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(CC#C)c1cc2c(n(CCc3ccccc3)c(C)c2C(=O)C)cc1

InChI:

InChI=1/C22H21NO2/c1-4-14-25-19-10-11-21-20(15-19)22(17(3)24)16(2)23(21)13-12-18-8-6-5-7-9-18/h1,5-11,15H,12-14H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7346 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -4.99285	SlogP: 4.6734	Reactive groups: 0

Topological Properties
Globularity: 0.0352172	Sterimol/B1: 2.39052	Sterimol/B2: 3.38287	Sterimol/B3: 3.94108
Sterimol/B4: 8.51894	Sterimol/L: 18.6863

Surface and Volume Properties
Accessible surface: 626.425	Positive charged surface: 316.238	Negative charged surface: 305.191	Volume: 346.875
Hydrophobic surface: 550.158	Hydrophilic surface: 76.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.