MMsINC Database Search


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

MMsINC code: MMs02277286

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

Nc1c2c(c3c(c1)ccc1c3cccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.067 kcal/mol

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

Topological Properties
Globularity: 0.0145117	Sterimol/B1: 2.40765	Sterimol/B2: 2.66865	Sterimol/B3: 4.4186
Sterimol/B4: 6.06221	Sterimol/L: 12.5788

Surface and Volume Properties
Accessible surface: 445.676	Positive charged surface: 231.121	Negative charged surface: 184.549	Volume: 246.875
Hydrophobic surface: 392.771	Hydrophilic surface: 52.905

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.