MMsINC Database Search


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

MMsINC code: MMs03301294

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(CC(=O)N\N=C\c1c2c([nH]c1C)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C21H18N4O2/c1-14-17(16-8-2-3-9-18(16)24-14)12-23-25-20(26)13-27-19-10-4-6-15-7-5-11-22-21(15)19/h2-12,24H,13H2,1H3,(H,25,26)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.718 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.8068	SlogP: 3.55362	Reactive groups: 0

Topological Properties
Globularity: 0.00227842	Sterimol/B1: 2.37276	Sterimol/B2: 2.50077	Sterimol/B3: 2.51145
Sterimol/B4: 7.4898	Sterimol/L: 21.1177

Surface and Volume Properties
Accessible surface: 652.326	Positive charged surface: 397.049	Negative charged surface: 244.267	Volume: 344.75
Hydrophobic surface: 518.785	Hydrophilic surface: 133.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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.