MMsINC Database Search


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

MMsINC code: MMs03654028

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N1CCCC1)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2

InChI:

InChI=1/C22H22N2O/c1-15-9-11-17(12-10-15)21-16(2)20(22(25)24-13-5-6-14-24)18-7-3-4-8-19(18)23-21/h3-4,7-12H,5-6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.534 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.59551	SlogP: 4.75464	Reactive groups: 0

Topological Properties
Globularity: 0.0940911	Sterimol/B1: 3.85766	Sterimol/B2: 4.01982	Sterimol/B3: 4.47603
Sterimol/B4: 8.1949	Sterimol/L: 15.6074

Surface and Volume Properties
Accessible surface: 594.406	Positive charged surface: 368.258	Negative charged surface: 219.534	Volume: 336.75
Hydrophobic surface: 549.562	Hydrophilic surface: 44.844

Pharmacophoric Properties
Hydrogen bond donors: 0	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.