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CHEMDIV-ZINC06753084

MMsINC code: MMs01016250

Type: Tautomer
Formula: C₂₂H₂₄N₆+2

SMILES:

[nH+]1c2ncnc(N3CC[NH+](CC3)C(c3ccccc3)c3ccccc3)c2[nH]c1

InChI:

InChI=1/C22H22N6/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)27-11-13-28(14-12-27)22-19-21(24-15-23-19)25-16-26-22/h1-10,15-16,20H,11-14H2,(H,23,24,25,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.284 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.476 g/mol	logS: -5.24436	SlogP: 1.362	Reactive groups: 0

Topological Properties
Globularity: 0.104635	Sterimol/B1: 2.33208	Sterimol/B2: 3.54487	Sterimol/B3: 4.36212
Sterimol/B4: 9.62288	Sterimol/L: 15.6896

Surface and Volume Properties
Accessible surface: 642.422	Positive charged surface: 472.674	Negative charged surface: 169.747	Volume: 376.875
Hydrophobic surface: 461.448	Hydrophilic surface: 180.974

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

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Parent related molecule:

MMs01016249
CHEMDIV-ZINC06753084