MMsINC Database Search


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

MMsINC code: MMs03373661

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O\N=C\C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C13H19NO/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14-15/h4-7,9-11,15H,8H2,1-3H3/b14-9+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0439 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.48903	SlogP: 3.44857	Reactive groups: 0

Topological Properties
Globularity: 0.114383	Sterimol/B1: 2.82989	Sterimol/B2: 3.22833	Sterimol/B3: 4.3328
Sterimol/B4: 5.40712	Sterimol/L: 13.0962

Surface and Volume Properties
Accessible surface: 458.973	Positive charged surface: 302.836	Negative charged surface: 156.137	Volume: 228.375
Hydrophobic surface: 311.24	Hydrophilic surface: 147.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.