MMsINC Database Search


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

MMsINC code: MMs02748308

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C21H20N2O/c1-3-18-15(2)21(17-11-7-8-12-19(17)22-18)23-20(24)14-13-16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H,22,23,24)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0907 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.12486	SlogP: 4.75749	Reactive groups: 0

Topological Properties
Globularity: 0.0554221	Sterimol/B1: 2.46783	Sterimol/B2: 2.99395	Sterimol/B3: 4.58301
Sterimol/B4: 9.19389	Sterimol/L: 16.7776

Surface and Volume Properties
Accessible surface: 597.084	Positive charged surface: 338.51	Negative charged surface: 254.128	Volume: 325.75
Hydrophobic surface: 525.042	Hydrophilic surface: 72.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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.