MMsINC Database Search


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

MMsINC code: MMs01700577

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1ccc(cc1C)C

InChI:

InChI=1/C17H19NO/c1-11-5-8-16(14(4)9-11)17(19)18-15-7-6-12(2)13(3)10-15/h5-10H,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.258 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -5.25055	SlogP: 4.17258	Reactive groups: 0

Topological Properties
Globularity: 0.0264951	Sterimol/B1: 2.83288	Sterimol/B2: 3.30637	Sterimol/B3: 3.33881
Sterimol/B4: 5.4661	Sterimol/L: 16.1874

Surface and Volume Properties
Accessible surface: 516.886	Positive charged surface: 313.907	Negative charged surface: 202.98	Volume: 270.5
Hydrophobic surface: 491.887	Hydrophilic surface: 24.999

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.