MMsINC Database Search


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

MMsINC code: MMs00096017

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(N1CCCC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO/c20-18(19-13-7-8-14-19)17(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4783 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.68133	SlogP: 3.4409	Reactive groups: 0

Topological Properties
Globularity: 0.220548	Sterimol/B1: 2.50841	Sterimol/B2: 3.49661	Sterimol/B3: 4.44051
Sterimol/B4: 8.21996	Sterimol/L: 13.3807

Surface and Volume Properties
Accessible surface: 503.606	Positive charged surface: 325.34	Negative charged surface: 178.267	Volume: 277.375
Hydrophobic surface: 479.503	Hydrophilic surface: 24.103

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.