MMsINC Database Search


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

MMsINC code: MMs00228159

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(NCCc1ccccc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C21H19NO/c23-21(22-16-15-17-9-3-1-4-10-17)20-14-8-7-13-19(20)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4678 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.78676	SlogP: 4.32607	Reactive groups: 0

Topological Properties
Globularity: 0.0682996	Sterimol/B1: 3.59695	Sterimol/B2: 3.73249	Sterimol/B3: 5.2039
Sterimol/B4: 6.94636	Sterimol/L: 15.7511

Surface and Volume Properties
Accessible surface: 583.854	Positive charged surface: 339.76	Negative charged surface: 241.525	Volume: 314.25
Hydrophobic surface: 561.053	Hydrophilic surface: 22.801

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.