MMsINC Database Search


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

MMsINC code: MMs02427666

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

Nc1c2c(c3c4c(ccc3cc2)cccc4)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.568 kcal/mol

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

Topological Properties
Globularity: 0.0136165	Sterimol/B1: 2.37667	Sterimol/B2: 2.73629	Sterimol/B3: 3.59469
Sterimol/B4: 6.47443	Sterimol/L: 13.3351

Surface and Volume Properties
Accessible surface: 444.709	Positive charged surface: 230.842	Negative charged surface: 184.515	Volume: 246.875
Hydrophobic surface: 391.466	Hydrophilic surface: 53.243

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.