MMsINC Database Search


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

MMsINC code: MMs00095341

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(O)c1n(C)c(nc1)CC

InChI:

InChI=1/C15H20N2O2/c1-4-14-16-10-13(17(14)3)15(18)11-6-8-12(9-7-11)19-5-2/h6-10,15,18H,4-5H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9158 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.1466	SlogP: 2.91757	Reactive groups: 0

Topological Properties
Globularity: 0.107543	Sterimol/B1: 3.10186	Sterimol/B2: 3.21971	Sterimol/B3: 4.76862
Sterimol/B4: 4.83268	Sterimol/L: 16.5024

Surface and Volume Properties
Accessible surface: 515.979	Positive charged surface: 368.365	Negative charged surface: 147.614	Volume: 268.25
Hydrophobic surface: 404.712	Hydrophilic surface: 111.267

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.