MMsINC Database Search


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

MMsINC code: MMs02674940

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

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

InChI:

InChI=1/C12H17NO/c1-8-5-6-9(7-10(8)13)11(14)12(2,3)4/h5-7H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9069 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.18381	SlogP: 2.80602	Reactive groups: 0

Topological Properties
Globularity: 0.0821774	Sterimol/B1: 2.88647	Sterimol/B2: 3.59716	Sterimol/B3: 3.6352
Sterimol/B4: 5.05434	Sterimol/L: 12.3288

Surface and Volume Properties
Accessible surface: 412.465	Positive charged surface: 262.242	Negative charged surface: 150.223	Volume: 206.625
Hydrophobic surface: 281.91	Hydrophilic surface: 130.555

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.