MMsINC Database Search


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

MMsINC code: MMs01190779

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1nc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C22H24N4O/c1-27-20-9-5-4-8-19(20)25-12-14-26(15-13-25)22-17-6-2-3-7-18(17)23-21(24-22)16-10-11-16/h2-9,16H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.899 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.58785	SlogP: 3.8424	Reactive groups: 0

Topological Properties
Globularity: 0.0441245	Sterimol/B1: 2.8046	Sterimol/B2: 3.57307	Sterimol/B3: 3.58793
Sterimol/B4: 9.14868	Sterimol/L: 16.5903

Surface and Volume Properties
Accessible surface: 657.93	Positive charged surface: 466.549	Negative charged surface: 186.81	Volume: 361.75
Hydrophobic surface: 569.175	Hydrophilic surface: 88.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.