MMsINC Database Search


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

MMsINC code: MMs01263417

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N1CCC(CC1)C(=O)N)CCC

InChI:

InChI=1/C18H22N4O3/c1-2-9-22-17(24)14-6-4-3-5-13(14)15(20-22)18(25)21-10-7-12(8-11-21)16(19)23/h3-6,12H,2,7-11H2,1H3,(H2,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4608 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.26844	SlogP: 0.9804	Reactive groups: 0

Topological Properties
Globularity: 0.0979053	Sterimol/B1: 1.98703	Sterimol/B2: 3.37642	Sterimol/B3: 4.65441
Sterimol/B4: 11.0256	Sterimol/L: 14.5368

Surface and Volume Properties
Accessible surface: 589.875	Positive charged surface: 403.266	Negative charged surface: 186.609	Volume: 322.625
Hydrophobic surface: 403.767	Hydrophilic surface: 186.108

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.