MMsINC Database Search


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

MMsINC code: MMs01716685

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H16N2O/c24-21(14-16-8-3-7-15-6-1-2-9-17(15)16)23-20-12-4-11-19-18(20)10-5-13-22-19/h1-13H,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.547 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.88276	SlogP: 4.56917	Reactive groups: 0

Topological Properties
Globularity: 0.120873	Sterimol/B1: 2.66222	Sterimol/B2: 2.67119	Sterimol/B3: 5.39424
Sterimol/B4: 6.77317	Sterimol/L: 15.6236

Surface and Volume Properties
Accessible surface: 559.735	Positive charged surface: 317.769	Negative charged surface: 228.221	Volume: 307.5
Hydrophobic surface: 512.124	Hydrophilic surface: 47.611

Pharmacophoric Properties
Hydrogen bond donors: 1	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.