MMsINC Database Search


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

MMsINC code: MMs01736323

Type: Neutral
Formula: C₂₀H₁₆N₂O

SMILES:

O=C(N1c2c(CCc3c1cccc3)cccc2)c1cccnc1

InChI:

InChI=1/C20H16N2O/c23-20(17-8-5-13-21-14-17)22-18-9-3-1-6-15(18)11-12-16-7-2-4-10-19(16)22/h1-10,13-14H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.381 kcal/mol

Physical Properties
Molecular Weight: 300.361 g/mol	logS: -4.0335	SlogP: 4.15864	Reactive groups: 0

Topological Properties
Globularity: 0.154362	Sterimol/B1: 2.40987	Sterimol/B2: 3.07204	Sterimol/B3: 4.78483
Sterimol/B4: 7.8042	Sterimol/L: 14.0612

Surface and Volume Properties
Accessible surface: 501.193	Positive charged surface: 310.574	Negative charged surface: 190.618	Volume: 293.125
Hydrophobic surface: 466.971	Hydrophilic surface: 34.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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.