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PUBCHEM-ZINC05891437

MMsINC code: MMs03431864

Type: Ionized
Formula: C₂₂H₂₁N₆+

SMILES:

[NH2+](Cc1cnc2nc(nc(N)c2c1C)N)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C22H20N6/c1-12-13(11-26-21-18(12)20(23)27-22(24)28-21)10-25-19-16-8-4-2-6-14(16)15-7-3-5-9-17(15)19/h2-9,11,19,25H,10H2,1H3,(H4,23,24,26,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8414 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.452 g/mol	logS: -6.97481	SlogP: 2.69292	Reactive groups: 0

Topological Properties
Globularity: 0.0722722	Sterimol/B1: 2.81806	Sterimol/B2: 4.1671	Sterimol/B3: 4.47993
Sterimol/B4: 7.78579	Sterimol/L: 16.4671

Surface and Volume Properties
Accessible surface: 620.719	Positive charged surface: 390.46	Negative charged surface: 213.924	Volume: 362.25
Hydrophobic surface: 407.883	Hydrophilic surface: 212.836

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs03431863
PUBCHEM-ZINC05891437