MMsINC Database Search


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

MMsINC code: MMs02174284

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O1CCc2cc(ccc12)CNC(=O)c1ccccc1

InChI:

InChI=1/C16H15NO2/c18-16(13-4-2-1-3-5-13)17-11-12-6-7-15-14(10-12)8-9-19-15/h1-7,10H,8-9,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5457 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.53316	SlogP: 2.81787	Reactive groups: 0

Topological Properties
Globularity: 0.0742363	Sterimol/B1: 2.84447	Sterimol/B2: 3.86008	Sterimol/B3: 4.04626
Sterimol/B4: 5.63994	Sterimol/L: 15.9333

Surface and Volume Properties
Accessible surface: 501.759	Positive charged surface: 309.118	Negative charged surface: 192.641	Volume: 253.375
Hydrophobic surface: 440.652	Hydrophilic surface: 61.107

Pharmacophoric Properties
Hydrogen bond donors: 1	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.