MMsINC Database Search


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

MMsINC code: MMs02674765

Type: Neutral
Formula: C₂₃H₂₀N₂O

SMILES:

O=C1N(N(CC1)C=C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H20N2O/c26-23-16-17-24(25(23)21-14-8-3-9-15-21)18-22(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-15,18H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.701 kcal/mol

Physical Properties
Molecular Weight: 340.426 g/mol	logS: -5.10257	SlogP: 4.54699	Reactive groups: 0

Topological Properties
Globularity: 0.139007	Sterimol/B1: 2.56141	Sterimol/B2: 3.57999	Sterimol/B3: 3.72679
Sterimol/B4: 9.7809	Sterimol/L: 13.3076

Surface and Volume Properties
Accessible surface: 597.584	Positive charged surface: 335.997	Negative charged surface: 261.587	Volume: 344.25
Hydrophobic surface: 556.361	Hydrophilic surface: 41.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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.