MMsINC Database Search


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

MMsINC code: MMs03017095

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccc(-n2nncc2-c2ccccc2)cc1

InChI:

InChI=1/C22H18N4O2/c1-28-20-9-5-8-17(14-20)22(27)24-18-10-12-19(13-11-18)26-21(15-23-25-26)16-6-3-2-4-7-16/h2-15H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.066 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -5.4746	SlogP: 4.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0487832	Sterimol/B1: 2.35142	Sterimol/B2: 5.34361	Sterimol/B3: 5.36906
Sterimol/B4: 5.40773	Sterimol/L: 18.8521

Surface and Volume Properties
Accessible surface: 632.528	Positive charged surface: 364.572	Negative charged surface: 267.956	Volume: 353
Hydrophobic surface: 530.588	Hydrophilic surface: 101.94

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.