MMsINC Database Search


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

MMsINC code: MMs00059826

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NC(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C12H17NO/c1-12(2,3)13-11(14)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)=46.3297 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.57411	SlogP: 2.14377	Reactive groups: 0

Topological Properties
Globularity: 0.120971	Sterimol/B1: 2.20454	Sterimol/B2: 2.37676	Sterimol/B3: 4.5258
Sterimol/B4: 4.87246	Sterimol/L: 13.3046

Surface and Volume Properties
Accessible surface: 431.803	Positive charged surface: 282.987	Negative charged surface: 148.817	Volume: 208.625
Hydrophobic surface: 353.322	Hydrophilic surface: 78.481

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.