MMsINC Database Search


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

MMsINC code: MMs00524939

Type: Neutral
Formula: C₁₈H₁₅N

SMILES:

n1c2-c3c(cc(cc3C)C)Cc2cc2c1cccc2

InChI:

InChI=1/C18H15N/c1-11-7-12(2)17-14(8-11)10-15-9-13-5-3-4-6-16(13)19-18(15)17/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4973 kcal/mol

Physical Properties
Molecular Weight: 245.325 g/mol	logS: -5.47387	SlogP: 4.42281	Reactive groups: 0

Topological Properties
Globularity: 0.0112529	Sterimol/B1: 2.5121	Sterimol/B2: 2.5156	Sterimol/B3: 4.04732
Sterimol/B4: 5.08372	Sterimol/L: 15.1733

Surface and Volume Properties
Accessible surface: 482.945	Positive charged surface: 289.394	Negative charged surface: 183.23	Volume: 257.375
Hydrophobic surface: 464.786	Hydrophilic surface: 18.159

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:

Ions/Tautomers related molecules: no related molecules available.