MMsINC Database Search


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

MMsINC code: MMs00323952

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1nccc(c1)C)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2O/c1-16-12-13-22-20(14-16)23-21(24)15-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,19H,15H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0921 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.46776	SlogP: 4.55072	Reactive groups: 0

Topological Properties
Globularity: 0.100232	Sterimol/B1: 2.99502	Sterimol/B2: 3.6454	Sterimol/B3: 4.51213
Sterimol/B4: 7.5241	Sterimol/L: 16.9476

Surface and Volume Properties
Accessible surface: 596.947	Positive charged surface: 373.36	Negative charged surface: 223.586	Volume: 325.25
Hydrophobic surface: 551.59	Hydrophilic surface: 45.357

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.