MMsINC Database Search


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

MMsINC code: MMs02088388

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(CC)c1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1nnc(OC)cc1

InChI:

InChI=1/C21H21N3O3/c1-3-27-18-10-4-15(5-11-18)14-20(25)22-17-8-6-16(7-9-17)19-12-13-21(26-2)24-23-19/h4-13H,3,14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.719 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -5.28543	SlogP: 3.73207	Reactive groups: 0

Topological Properties
Globularity: 0.0341903	Sterimol/B1: 2.34992	Sterimol/B2: 2.80213	Sterimol/B3: 4.53014
Sterimol/B4: 7.46369	Sterimol/L: 22.5994

Surface and Volume Properties
Accessible surface: 681.58	Positive charged surface: 444.526	Negative charged surface: 231.204	Volume: 352.375
Hydrophobic surface: 557.387	Hydrophilic surface: 124.193

Pharmacophoric Properties
Hydrogen bond donors: 1	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.