MMsINC Database Search


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

MMsINC code: MMs00432464

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C1N=C(NC(=C1)c1ccccc1)Nc1ccc(cc1)CCCCCC

InChI:

InChI=1/C22H25N3O/c1-2-3-4-6-9-17-12-14-19(15-13-17)23-22-24-20(16-21(26)25-22)18-10-7-5-8-11-18/h5,7-8,10-16H,2-4,6,9H2,1H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5926 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -7.4484	SlogP: 4.74817	Reactive groups: 0

Topological Properties
Globularity: 0.0301085	Sterimol/B1: 2.47001	Sterimol/B2: 3.79088	Sterimol/B3: 5.44754
Sterimol/B4: 5.55375	Sterimol/L: 23.1428

Surface and Volume Properties
Accessible surface: 676.594	Positive charged surface: 425.937	Negative charged surface: 250.657	Volume: 360
Hydrophobic surface: 554.809	Hydrophilic surface: 121.785

Pharmacophoric Properties
Hydrogen bond donors: 2	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.