MMsINC Database Search


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

MMsINC code: MMs02292287

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

Nc1cc2c(c3c(c4c(cc3)cccc4)cc2)cc1

InChI:

InChI=1/C18H13N/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17/h1-11H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2897 kcal/mol

Physical Properties
Molecular Weight: 243.309 g/mol	logS: -6.7394	SlogP: 4.7284	Reactive groups: 0

Topological Properties
Globularity: 1.23425e-07	Sterimol/B1: 2.09806	Sterimol/B2: 2.09939	Sterimol/B3: 4.48192
Sterimol/B4: 4.5615	Sterimol/L: 15.0933

Surface and Volume Properties
Accessible surface: 459.492	Positive charged surface: 224.353	Negative charged surface: 201.925	Volume: 250.125
Hydrophobic surface: 399.842	Hydrophilic surface: 59.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.