MMsINC Database Search


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

MMsINC code: MMs01893889

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C/1c2n(c3c(cc(cc3)C)c2CC\C\1=C/c1ccccc1)C

InChI:

InChI=1/C21H19NO/c1-14-8-11-19-18(12-14)17-10-9-16(21(23)20(17)22(19)2)13-15-6-4-3-5-7-15/h3-8,11-13H,9-10H2,1-2H3/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6156 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -4.84964	SlogP: 5.05839	Reactive groups: 1

Topological Properties
Globularity: 0.0520933	Sterimol/B1: 2.33683	Sterimol/B2: 4.25181	Sterimol/B3: 4.47615
Sterimol/B4: 5.26519	Sterimol/L: 16.5852

Surface and Volume Properties
Accessible surface: 544.127	Positive charged surface: 339.308	Negative charged surface: 199.318	Volume: 308
Hydrophobic surface: 522.472	Hydrophilic surface: 21.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.