MMsINC Database Search


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

MMsINC code: MMs00283096

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(C(=O)Cc1cc2n(c3c(c2cc1)cccc3)C)C

InChI:

InChI=1/C16H15NO2/c1-17-14-6-4-3-5-12(14)13-8-7-11(9-15(13)17)10-16(18)19-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.821 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.85867	SlogP: 3.40617	Reactive groups: 1

Topological Properties
Globularity: 0.0606327	Sterimol/B1: 1.969	Sterimol/B2: 3.02114	Sterimol/B3: 3.58014
Sterimol/B4: 7.21068	Sterimol/L: 15.993

Surface and Volume Properties
Accessible surface: 491.982	Positive charged surface: 329.013	Negative charged surface: 151.573	Volume: 252.875
Hydrophobic surface: 453.536	Hydrophilic surface: 38.446

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.