MMsINC Database Search


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

MMsINC code: MMs03139774

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(NN=C(c1ccccc1)c1ccccc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H17N3O/c26-22(20-15-18-13-7-8-14-19(18)23-20)25-24-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,23H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.77 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -6.04767	SlogP: 4.3503	Reactive groups: 0

Topological Properties
Globularity: 0.019942	Sterimol/B1: 2.84838	Sterimol/B2: 3.29467	Sterimol/B3: 3.42783
Sterimol/B4: 8.00589	Sterimol/L: 18.3038

Surface and Volume Properties
Accessible surface: 608.14	Positive charged surface: 314.684	Negative charged surface: 287.751	Volume: 337.25
Hydrophobic surface: 536.363	Hydrophilic surface: 71.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.