MMsINC Database Search


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

MMsINC code: MMs01815604

Type: Neutral
Formula: C₂₃H₁₆N₄O

SMILES:

O=C(N\N=C\c1c2c(cc3c1cccc3)cccc2)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C23H16N4O/c28-23(17-9-10-21-22(12-17)25-14-24-21)27-26-13-20-18-7-3-1-5-15(18)11-16-6-2-4-8-19(16)20/h1-14H,(H,24,25)(H,27,28)/b26-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.8 kcal/mol

Physical Properties
Molecular Weight: 364.408 g/mol	logS: -7.71361	SlogP: 4.6332	Reactive groups: 0

Topological Properties
Globularity: 0.000401624	Sterimol/B1: 2.16341	Sterimol/B2: 2.26039	Sterimol/B3: 2.55202
Sterimol/B4: 9.79292	Sterimol/L: 19.2406

Surface and Volume Properties
Accessible surface: 620.944	Positive charged surface: 343.926	Negative charged surface: 254.876	Volume: 346.625
Hydrophobic surface: 503.839	Hydrophilic surface: 117.105

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.