MMsINC Database Search


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

MMsINC code: MMs01221952

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NCc1ccccc1)C(C)(C)C

InChI:

InChI=1/C12H17NO/c1-12(2,3)11(14)13-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3887 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.14368	SlogP: 2.6153	Reactive groups: 0

Topological Properties
Globularity: 0.123502	Sterimol/B1: 3.18686	Sterimol/B2: 3.62201	Sterimol/B3: 3.62628
Sterimol/B4: 3.83221	Sterimol/L: 13.3059

Surface and Volume Properties
Accessible surface: 435.49	Positive charged surface: 272.383	Negative charged surface: 163.107	Volume: 209.375
Hydrophobic surface: 348.559	Hydrophilic surface: 86.931

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.