MMsINC Database Search


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

MMsINC code: MMs00505354

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H18N4O2/c1-12(23)20-14-8-6-13(7-9-14)18(24)19-11-10-17-21-15-4-2-3-5-16(15)22-17/h2-9H,10-11H2,1H3,(H,19,24)(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8722 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.82135	SlogP: 2.49377	Reactive groups: 0

Topological Properties
Globularity: 0.0189811	Sterimol/B1: 2.25618	Sterimol/B2: 2.90439	Sterimol/B3: 3.49493
Sterimol/B4: 5.52205	Sterimol/L: 21.1318

Surface and Volume Properties
Accessible surface: 612.434	Positive charged surface: 377.451	Negative charged surface: 234.983	Volume: 310.375
Hydrophobic surface: 471.866	Hydrophilic surface: 140.568

Pharmacophoric Properties
Hydrogen bond donors: 4	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.