MMsINC Database Search


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

MMsINC code: MMs00109710

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(NCc1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H17NO/c1-12-8-9-15(10-13(12)2)16(18)17-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.297 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.24675	SlogP: 3.49984	Reactive groups: 0

Topological Properties
Globularity: 0.0511933	Sterimol/B1: 2.43007	Sterimol/B2: 3.61465	Sterimol/B3: 3.62324
Sterimol/B4: 6.05248	Sterimol/L: 15.3327

Surface and Volume Properties
Accessible surface: 501.985	Positive charged surface: 288.634	Negative charged surface: 213.351	Volume: 251.625
Hydrophobic surface: 456.069	Hydrophilic surface: 45.916

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.