MMsINC Database Search


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

MMsINC code: MMs00625266

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C(c1ccccc1C(=O)N1CCCC1)c1ccccc1

InChI:

InChI=1/C18H17NO2/c20-17(14-8-2-1-3-9-14)15-10-4-5-11-16(15)18(21)19-12-6-7-13-19/h1-5,8-11H,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1477 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.05021	SlogP: 3.1536	Reactive groups: 0

Topological Properties
Globularity: 0.19604	Sterimol/B1: 2.37208	Sterimol/B2: 2.81287	Sterimol/B3: 5.06259
Sterimol/B4: 8.85446	Sterimol/L: 11.9402

Surface and Volume Properties
Accessible surface: 494.091	Positive charged surface: 301.021	Negative charged surface: 193.07	Volume: 278.375
Hydrophobic surface: 441.499	Hydrophilic surface: 52.592

Pharmacophoric Properties
Hydrogen bond donors: 0	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.