MMsINC Database Search


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

MMsINC code: MMs01763994

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O1CCN(CC1)c1nc2c(n1CC(=O)c1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C21H23N3O4/c1-26-19-8-7-15(13-20(19)27-2)18(25)14-24-17-6-4-3-5-16(17)22-21(24)23-9-11-28-12-10-23/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.639 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.71923	SlogP: 3.0394	Reactive groups: 0

Topological Properties
Globularity: 0.16714	Sterimol/B1: 2.07717	Sterimol/B2: 6.28128	Sterimol/B3: 6.546
Sterimol/B4: 7.42468	Sterimol/L: 16.3355

Surface and Volume Properties
Accessible surface: 646.54	Positive charged surface: 482.877	Negative charged surface: 163.664	Volume: 361.125
Hydrophobic surface: 570.034	Hydrophilic surface: 76.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.