MMsINC Database Search


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

MMsINC code: MMs02709512

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(N1CCCCC1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H23NO/c1-16(2,3)14-9-7-13(8-10-14)15(18)17-11-5-4-6-12-17/h7-10H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5235 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -4.19875	SlogP: 3.6102	Reactive groups: 0

Topological Properties
Globularity: 0.0843444	Sterimol/B1: 2.08714	Sterimol/B2: 3.41526	Sterimol/B3: 4.84784
Sterimol/B4: 4.89754	Sterimol/L: 14.7207

Surface and Volume Properties
Accessible surface: 486.801	Positive charged surface: 345.638	Negative charged surface: 141.163	Volume: 266.625
Hydrophobic surface: 404.072	Hydrophilic surface: 82.729

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.