MMsINC Database Search


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MMsINC code: MMs00320187

Type: Ionized
Formula: C₂₂H₂₃N₆O+

SMILES:

O1CC[NH+](CC1)C(c1cc2c(nccc2)cc1)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C22H22N6O/c1-2-5-17(6-3-1)16-28-22(24-25-26-28)21(27-11-13-29-14-12-27)19-8-9-20-18(15-19)7-4-10-23-20/h1-10,15,21H,11-14,16H2/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.136 kcal/mol

Physical Properties
Molecular Weight: 387.467 g/mol	logS: -3.32417	SlogP: 1.636	Reactive groups: 0

Topological Properties
Globularity: 0.195572	Sterimol/B1: 3.64287	Sterimol/B2: 4.29222	Sterimol/B3: 5.05207
Sterimol/B4: 6.82912	Sterimol/L: 13.9857

Surface and Volume Properties
Accessible surface: 590.74	Positive charged surface: 405.309	Negative charged surface: 150.732	Volume: 380.125
Hydrophobic surface: 507.099	Hydrophilic surface: 83.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs00320186
ASINEX-ZINC04230785