MMsINC Database Search


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

MMsINC code: MMs01798428

Type: Neutral
Formula: C₂₃H₂₈N₆+2

SMILES:

[NH+]=1C[NH+](CN(Cc2ccccc2)C=1Nc1nc(cc(n1)C)C)Cc1ccccc1

InChI:

InChI=1/C23H26N6/c1-18-13-19(2)26-22(25-18)27-23-24-16-28(14-20-9-5-3-6-10-20)17-29(23)15-21-11-7-4-8-12-21/h3-13H,14-17H2,1-2H3,(H,24,25,26,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-107.045 kcal/mol

Physical Properties
Molecular Weight: 388.519 g/mol	logS: -4.4931	SlogP: 0.99064	Reactive groups: 0

Topological Properties
Globularity: 0.175796	Sterimol/B1: 2.82879	Sterimol/B2: 4.08018	Sterimol/B3: 4.98385
Sterimol/B4: 10.0803	Sterimol/L: 15.631

Surface and Volume Properties
Accessible surface: 692.184	Positive charged surface: 465.604	Negative charged surface: 226.58	Volume: 403.875
Hydrophobic surface: 623.461	Hydrophilic surface: 68.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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

MMs01798429
IBS-ZINC02194608