MMsINC Database Search


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

MMsINC code: MMs03252463

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(N(Cc1ccccc1)C(C)C)C(C)C

InChI:

InChI=1/C14H21NO/c1-11(2)14(16)15(12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1137 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.49034	SlogP: 3.346	Reactive groups: 0

Topological Properties
Globularity: 0.223069	Sterimol/B1: 2.78756	Sterimol/B2: 3.61384	Sterimol/B3: 3.94139
Sterimol/B4: 7.07931	Sterimol/L: 12.0843

Surface and Volume Properties
Accessible surface: 445.299	Positive charged surface: 292.167	Negative charged surface: 153.132	Volume: 242.875
Hydrophobic surface: 353.911	Hydrophilic surface: 91.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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.