MMsINC Database Search


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

MMsINC code: MMs00522398

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C(=O)c1cc2c(nc1C)c(cc1c2[nH]c(C)c1C)C)CC

InChI:

InChI=1/C18H20N2O2/c1-6-22-18(21)14-8-15-16(20-12(14)5)9(2)7-13-10(3)11(4)19-17(13)15/h7-8,19H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1588 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.91998	SlogP: 4.12648	Reactive groups: 0

Topological Properties
Globularity: 0.0177946	Sterimol/B1: 2.45198	Sterimol/B2: 2.67286	Sterimol/B3: 2.7105
Sterimol/B4: 8.77796	Sterimol/L: 14.8258

Surface and Volume Properties
Accessible surface: 564.598	Positive charged surface: 374.867	Negative charged surface: 179.302	Volume: 299.5
Hydrophobic surface: 482.187	Hydrophilic surface: 82.411

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.