MMsINC Database Search


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

MMsINC code: MMs00772865

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O=C1N(C=Nc2c1cccc2)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9968 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.51754	SlogP: 4.6873	Reactive groups: 0

Topological Properties
Globularity: 0.162859	Sterimol/B1: 2.39316	Sterimol/B2: 4.07101	Sterimol/B3: 4.2122
Sterimol/B4: 9.26548	Sterimol/L: 14.0786

Surface and Volume Properties
Accessible surface: 536.694	Positive charged surface: 282.658	Negative charged surface: 254.037	Volume: 307
Hydrophobic surface: 488.073	Hydrophilic surface: 48.621

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.