MMsINC Database Search


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

MMsINC code: MMs00607702

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(C)c1cc(N2Cc3c(C2)cccc3)ccc1C=O

InChI:

InChI=1/C16H15NO2/c1-19-16-8-15(7-6-14(16)11-18)17-9-12-4-2-3-5-13(12)10-17/h2-8,11H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.487 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.25908	SlogP: 3.5607	Reactive groups: 1

Topological Properties
Globularity: 0.0246637	Sterimol/B1: 2.23649	Sterimol/B2: 2.57558	Sterimol/B3: 2.8636
Sterimol/B4: 7.2507	Sterimol/L: 14.4979

Surface and Volume Properties
Accessible surface: 475.171	Positive charged surface: 318.463	Negative charged surface: 156.708	Volume: 248.625
Hydrophobic surface: 394.998	Hydrophilic surface: 80.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.