MMsINC Database Search


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

MMsINC code: MMs00137452

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

OC(Cc1nc2c(n1C)cccc2)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20N2O/c1-24-20-15-9-8-14-19(20)23-21(24)16-22(25,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,25H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7134 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -4.8987	SlogP: 4.72257	Reactive groups: 0

Topological Properties
Globularity: 0.133265	Sterimol/B1: 2.15443	Sterimol/B2: 3.93875	Sterimol/B3: 4.04356
Sterimol/B4: 9.34513	Sterimol/L: 15.8561

Surface and Volume Properties
Accessible surface: 571.138	Positive charged surface: 350.304	Negative charged surface: 220.834	Volume: 333.125
Hydrophobic surface: 549.622	Hydrophilic surface: 21.516

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.