MMsINC Database Search


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

MMsINC code: MMs00547895

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O1C(CC)(C)C2(N(CCc3c2[nH]c2c3cc(OC)cc2)C1=O)C

InChI:

InChI=1/C18H22N2O3/c1-5-17(2)18(3)15-12(8-9-20(18)16(21)23-17)13-10-11(22-4)6-7-14(13)19-15/h6-7,10,19H,5,8-9H2,1-4H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.352 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.51115	SlogP: 3.88017	Reactive groups: 0

Topological Properties
Globularity: 0.0908876	Sterimol/B1: 2.13961	Sterimol/B2: 2.90106	Sterimol/B3: 4.49153
Sterimol/B4: 7.60865	Sterimol/L: 15.4419

Surface and Volume Properties
Accessible surface: 526.932	Positive charged surface: 362.568	Negative charged surface: 159.129	Volume: 302.875
Hydrophobic surface: 400.098	Hydrophilic surface: 126.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.