MMsINC Database Search


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MMsINC code: MMs03291134

Type: Ionized
Formula: C₂₁H₂₁N₆S+

SMILES:

s1c2c(nc1-c1c3nc4c(nc3n(CC[NH+](C)C)c1N)cccc4)cccc2

InChI:

InChI=1/C21H20N6S/c1-26(2)11-12-27-19(22)17(21-25-15-9-5-6-10-16(15)28-21)18-20(27)24-14-8-4-3-7-13(14)23-18/h3-10H,11-12,22H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7771 kcal/mol

Physical Properties
Molecular Weight: 389.507 g/mol	logS: -5.82282	SlogP: 2.8543	Reactive groups: 0

Topological Properties
Globularity: 0.0662135	Sterimol/B1: 2.21149	Sterimol/B2: 2.23584	Sterimol/B3: 5.41332
Sterimol/B4: 10.66	Sterimol/L: 17.499

Surface and Volume Properties
Accessible surface: 660.164	Positive charged surface: 444.447	Negative charged surface: 215.717	Volume: 372.125
Hydrophobic surface: 502.906	Hydrophilic surface: 157.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03291133
PUBCHEM-ZINC05509051