MMsINC Database Search


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

MMsINC code: MMs02215890

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(NCc1cc(ccc1C)C)NC(C)(C)C

InChI:

InChI=1/C14H22N2O/c1-10-6-7-11(2)12(8-10)9-15-13(17)16-14(3,4)5/h6-8H,9H2,1-5H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.954 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -3.3017	SlogP: 3.16754	Reactive groups: 1

Topological Properties
Globularity: 0.0752737	Sterimol/B1: 2.36853	Sterimol/B2: 3.36461	Sterimol/B3: 3.53555
Sterimol/B4: 7.07577	Sterimol/L: 14.4654

Surface and Volume Properties
Accessible surface: 508.47	Positive charged surface: 338.586	Negative charged surface: 169.884	Volume: 256.25
Hydrophobic surface: 403.494	Hydrophilic surface: 104.976

Pharmacophoric Properties
Hydrogen bond donors: 2	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.