MMsINC Database Search


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

MMsINC code: MMs00878379

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O1CCN(CC1)C(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)CCOC

InChI:

InChI=1/C20H23N3O4/c1-21-16-6-4-3-5-14(16)17-15(19(24)22-8-11-27-12-9-22)13-23(7-10-26-2)20(25)18(17)21/h3-6,13H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3211 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -2.66711	SlogP: 1.8394	Reactive groups: 0

Topological Properties
Globularity: 0.120799	Sterimol/B1: 3.08747	Sterimol/B2: 3.38725	Sterimol/B3: 4.19968
Sterimol/B4: 8.76666	Sterimol/L: 13.4553

Surface and Volume Properties
Accessible surface: 583.252	Positive charged surface: 437.155	Negative charged surface: 141.034	Volume: 351.25
Hydrophobic surface: 513.814	Hydrophilic surface: 69.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.