MMsINC Database Search


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

MMsINC code: MMs00811473

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H25N3O4/c1-26-20(25)16-5-7-18(8-6-16)27-15-17(24)14-22-10-12-23(13-11-22)19-4-2-3-9-21-19/h2-9,17,24H,10-15H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.48 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -2.43605	SlogP: 1.4301	Reactive groups: 0

Topological Properties
Globularity: 0.0245962	Sterimol/B1: 2.34783	Sterimol/B2: 3.47725	Sterimol/B3: 4.69898
Sterimol/B4: 4.88354	Sterimol/L: 23.2083

Surface and Volume Properties
Accessible surface: 675.911	Positive charged surface: 502.757	Negative charged surface: 173.155	Volume: 358.875
Hydrophobic surface: 565.324	Hydrophilic surface: 110.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00811474
CHEMBRIDGE-ZINC04916990