MMsINC Database Search


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

MMsINC code: MMs02614464

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(CCNc1nc(nc(c1)-c1ccncc1)-c1ccccc1)C

InChI:

InChI=1/C18H18N4O/c1-23-12-11-20-17-13-16(14-7-9-19-10-8-14)21-18(22-17)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.094 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.3608	SlogP: 3.2639	Reactive groups: 0

Topological Properties
Globularity: 0.017569	Sterimol/B1: 2.41629	Sterimol/B2: 3.52643	Sterimol/B3: 5.12174
Sterimol/B4: 9.11621	Sterimol/L: 15.6435

Surface and Volume Properties
Accessible surface: 592.659	Positive charged surface: 414.047	Negative charged surface: 166.685	Volume: 307.375
Hydrophobic surface: 509.16	Hydrophilic surface: 83.499

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.