MMsINC Database Search


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

MMsINC code: MMs02781486

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C(c1n(c2c(cccc2)c1C)C)c1ccccc1

InChI:

InChI=1/C17H15NO/c1-12-14-10-6-7-11-15(14)18(2)16(12)17(19)13-8-4-3-5-9-13/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6758 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -3.95499	SlogP: 4.07692	Reactive groups: 0

Topological Properties
Globularity: 0.147081	Sterimol/B1: 2.10221	Sterimol/B2: 3.54725	Sterimol/B3: 5.15412
Sterimol/B4: 7.16646	Sterimol/L: 14.019

Surface and Volume Properties
Accessible surface: 478.901	Positive charged surface: 272.553	Negative charged surface: 201.935	Volume: 257.875
Hydrophobic surface: 450.277	Hydrophilic surface: 28.624

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.