MMsINC Database Search


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

MMsINC code: MMs02708021

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=C/c1cc(n(c1C)-c1ccccc1)C)C

InChI:

InChI=1/C22H20N2O/c1-15-13-17(16(2)24(15)18-9-5-4-6-10-18)14-20-19-11-7-8-12-21(19)23(3)22(20)25/h4-14H,1-3H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.942 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -4.67456	SlogP: 4.61114	Reactive groups: 0

Topological Properties
Globularity: 0.0647756	Sterimol/B1: 2.4302	Sterimol/B2: 3.16178	Sterimol/B3: 5.06015
Sterimol/B4: 6.70056	Sterimol/L: 16.6717

Surface and Volume Properties
Accessible surface: 583.723	Positive charged surface: 356.278	Negative charged surface: 227.444	Volume: 335.75
Hydrophobic surface: 534.644	Hydrophilic surface: 49.079

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.