MMsINC Database Search


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

MMsINC code: MMs00606498

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O=C(C)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C17H17NO2/c1-13(19)15-8-10-16(11-9-15)18-17(20)12-7-14-5-3-2-4-6-14/h2-6,8-11H,7,12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7747 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.61053	SlogP: 3.46047	Reactive groups: 0

Topological Properties
Globularity: 0.0284055	Sterimol/B1: 3.08283	Sterimol/B2: 3.15833	Sterimol/B3: 3.39618
Sterimol/B4: 4.16911	Sterimol/L: 18.7074

Surface and Volume Properties
Accessible surface: 530.486	Positive charged surface: 309.521	Negative charged surface: 220.965	Volume: 270.125
Hydrophobic surface: 447.98	Hydrophilic surface: 82.506

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.