MMsINC Database Search


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

MMsINC code: MMs02212674

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=C(N)C1c2c(C=Cc3c1cccc3)cccc2

InChI:

InChI=1/C16H13NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10,15H,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6698 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -3.94271	SlogP: 2.7876	Reactive groups: 0

Topological Properties
Globularity: 0.373205	Sterimol/B1: 2.71947	Sterimol/B2: 4.12631	Sterimol/B3: 4.24556
Sterimol/B4: 6.15598	Sterimol/L: 11.7573

Surface and Volume Properties
Accessible surface: 436.326	Positive charged surface: 259.344	Negative charged surface: 176.982	Volume: 235.625
Hydrophobic surface: 352.25	Hydrophilic surface: 84.076

Pharmacophoric Properties
Hydrogen bond donors: 1	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.