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ASINEX-ZINC04964329

MMsINC code: MMs00413827

Type: Ionized
Formula: C₂₀H₂₉N₆OS+

SMILES:

S=C(NCCC[NH+](C)C)NCCNc1nc2c(cc1C#N)cc(OCC)cc2

InChI:

InChI=1/C20H28N6OS/c1-4-27-17-6-7-18-15(13-17)12-16(14-21)19(25-18)22-9-10-24-20(28)23-8-5-11-26(2)3/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,22,25)(H2,23,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4156 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.559 g/mol	logS: -4.11536	SlogP: 0.915784	Reactive groups: 1

Topological Properties
Globularity: 0.00923974	Sterimol/B1: 2.56222	Sterimol/B2: 3.0092	Sterimol/B3: 3.35162
Sterimol/B4: 10.6848	Sterimol/L: 23.5889

Surface and Volume Properties
Accessible surface: 772.355	Positive charged surface: 561.265	Negative charged surface: 206.075	Volume: 406
Hydrophobic surface: 485.704	Hydrophilic surface: 286.651

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00413826
ASINEX-ZINC04964329