MMsINC Database Search


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

MMsINC code: MMs02693155

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NC(C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C12H17NO/c1-8(2)13-12(14)11-6-9(3)5-10(4)7-11/h5-8H,1-4H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0927 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -3.13327	SlogP: 2.44164	Reactive groups: 0

Topological Properties
Globularity: 0.0560415	Sterimol/B1: 1.98902	Sterimol/B2: 3.04598	Sterimol/B3: 3.5193
Sterimol/B4: 7.09556	Sterimol/L: 13.0117

Surface and Volume Properties
Accessible surface: 443.299	Positive charged surface: 282.507	Negative charged surface: 160.791	Volume: 210.375
Hydrophobic surface: 365.094	Hydrophilic surface: 78.205

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.