MMsINC Database Search


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

MMsINC code: MMs03553464

Type: Neutral
Formula: C₂₁H₁₆N₂

SMILES:

n1(\N=C\C=C/c2ccccc2)c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C21H16N2/c1-2-9-17(10-3-1)11-8-16-22-23-20-14-6-4-12-18(20)19-13-5-7-15-21(19)23/h1-16H/b11-8-,22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9778 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -5.92843	SlogP: 5.3418	Reactive groups: 0

Topological Properties
Globularity: 0.195172	Sterimol/B1: 2.49208	Sterimol/B2: 5.06678	Sterimol/B3: 6.73421
Sterimol/B4: 6.98178	Sterimol/L: 13.2737

Surface and Volume Properties
Accessible surface: 554.087	Positive charged surface: 280.171	Negative charged surface: 264.154	Volume: 306.5
Hydrophobic surface: 541.317	Hydrophilic surface: 12.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.