MMsINC Database Search


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

MMsINC code: MMs02992567

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(NC1CCCCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C16H23NO/c1-13-9-11-14(12-10-13)16(18)17-15-7-5-3-2-4-6-8-15/h9-12,15H,2-8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9485 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -4.50651	SlogP: 3.83772	Reactive groups: 0

Topological Properties
Globularity: 0.0711216	Sterimol/B1: 3.71621	Sterimol/B2: 3.74358	Sterimol/B3: 3.9208
Sterimol/B4: 4.15224	Sterimol/L: 15.2468

Surface and Volume Properties
Accessible surface: 495.755	Positive charged surface: 328.771	Negative charged surface: 166.984	Volume: 264
Hydrophobic surface: 464.554	Hydrophilic surface: 31.201

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.