MMsINC Database Search


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MMsINC code: MMs01260379

Type: Neutral
Formula: C₂₁H₂₆N₆OS

SMILES:

S=C1N(C)C(=NN1CN1CCN(CC1)c1ccccc1OCC)c1ccncc1

InChI:

InChI=1/C21H26N6OS/c1-3-28-19-7-5-4-6-18(19)26-14-12-25(13-15-26)16-27-21(29)24(2)20(23-27)17-8-10-22-11-9-17/h4-11H,3,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.684 kcal/mol

Physical Properties
Molecular Weight: 410.546 g/mol	logS: -3.73148	SlogP: 2.4539	Reactive groups: 0

Topological Properties
Globularity: 0.121828	Sterimol/B1: 1.969	Sterimol/B2: 4.93636	Sterimol/B3: 7.18307
Sterimol/B4: 8.55704	Sterimol/L: 18.2285

Surface and Volume Properties
Accessible surface: 708.988	Positive charged surface: 517.098	Negative charged surface: 191.891	Volume: 396.75
Hydrophobic surface: 564.385	Hydrophilic surface: 144.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.