MMsINC Database Search


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

MMsINC code: MMs00115295

Type: Tautomer
Formula: C₁₉H₁₆N₂

SMILES:

n1c2c(n(Cc3cc4c(cc3)cccc4)c1C)cccc2

InChI:

InChI=1/C19H16N2/c1-14-20-18-8-4-5-9-19(18)21(14)13-15-10-11-16-6-2-3-7-17(16)12-15/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1486 kcal/mol

Physical Properties
Molecular Weight: 272.351 g/mol	logS: -5.33666	SlogP: 4.81262	Reactive groups: 0

Topological Properties
Globularity: 0.107575	Sterimol/B1: 2.3664	Sterimol/B2: 3.75193	Sterimol/B3: 3.91808
Sterimol/B4: 7.72982	Sterimol/L: 14.4108

Surface and Volume Properties
Accessible surface: 505.753	Positive charged surface: 274.827	Negative charged surface: 220.995	Volume: 282
Hydrophobic surface: 469.163	Hydrophilic surface: 36.59

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00115294
ASINEX-ZINC00307610