MMsINC Database Search


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

MMsINC code: MMs01674875

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C)c1cc2c(cc1C(=O)NC1CCCC1)cccc2

InChI:

InChI=1/C17H19NO2/c1-20-16-11-13-7-3-2-6-12(13)10-15(16)17(19)18-14-8-4-5-9-14/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1005 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.41519	SlogP: 3.5208	Reactive groups: 0

Topological Properties
Globularity: 0.047716	Sterimol/B1: 2.50775	Sterimol/B2: 3.44694	Sterimol/B3: 3.54916
Sterimol/B4: 9.25125	Sterimol/L: 14.9076

Surface and Volume Properties
Accessible surface: 529.306	Positive charged surface: 361.246	Negative charged surface: 155.845	Volume: 271.75
Hydrophobic surface: 497.66	Hydrophilic surface: 31.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.