MMsINC Database Search


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

MMsINC code: MMs00489906

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)C(O)c1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C18H20N2O2/c1-12(2)20-16-7-5-4-6-15(16)19-18(20)17(21)13-8-10-14(22-3)11-9-13/h4-12,17,21H,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.982 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.77413	SlogP: 3.8985	Reactive groups: 0

Topological Properties
Globularity: 0.142677	Sterimol/B1: 1.969	Sterimol/B2: 2.69617	Sterimol/B3: 6.27314
Sterimol/B4: 7.69029	Sterimol/L: 14.8415

Surface and Volume Properties
Accessible surface: 538.806	Positive charged surface: 339.273	Negative charged surface: 199.533	Volume: 299.25
Hydrophobic surface: 434.407	Hydrophilic surface: 104.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.