MMsINC Database Search


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

MMsINC code: MMs01466537

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)NCCOC

InChI:

InChI=1/C20H24N2O4/c1-13-7-8-17-15(11-13)19(14-5-3-4-6-16(14)22-17)20(24)26-12-18(23)21-9-10-25-2/h3-6,13H,7-12H2,1-2H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9872 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.27439	SlogP: 2.27894	Reactive groups: 0

Topological Properties
Globularity: 0.0427364	Sterimol/B1: 2.21413	Sterimol/B2: 3.60302	Sterimol/B3: 3.66717
Sterimol/B4: 11.2463	Sterimol/L: 17.9106

Surface and Volume Properties
Accessible surface: 656.43	Positive charged surface: 470.434	Negative charged surface: 181.189	Volume: 345.375
Hydrophobic surface: 532.665	Hydrophilic surface: 123.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.