MMsINC Database Search


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

MMsINC code: MMs00242722

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O1CCN(CC1)C(=O)c1ccc(nc1)Nc1ccccc1OCC

InChI:

InChI=1/C18H21N3O3/c1-2-24-16-6-4-3-5-15(16)20-17-8-7-14(13-19-17)18(22)21-9-11-23-12-10-21/h3-8,13H,2,9-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.047 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.76753	SlogP: 2.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0834498	Sterimol/B1: 2.38216	Sterimol/B2: 3.06583	Sterimol/B3: 4.9626
Sterimol/B4: 7.27961	Sterimol/L: 17.5661

Surface and Volume Properties
Accessible surface: 595.537	Positive charged surface: 434.888	Negative charged surface: 160.649	Volume: 316.375
Hydrophobic surface: 495.906	Hydrophilic surface: 99.631

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.