MMsINC Database Search


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MMsINC code: MMs01067847

Type: Neutral
Formula: C₂₁H₂₆N₄O₂S

SMILES:

s1c2nc(nc(N(CC)CC)c2c(C)c1C(=O)Nc1ccccc1OCC)C

InChI:

InChI=1/C21H26N4O2S/c1-6-25(7-2)19-17-13(4)18(28-21(17)23-14(5)22-19)20(26)24-15-11-9-10-12-16(15)27-8-3/h9-12H,6-8H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.163 kcal/mol

Physical Properties
Molecular Weight: 398.531 g/mol	logS: -6.09902	SlogP: 4.80534	Reactive groups: 0

Topological Properties
Globularity: 0.0625479	Sterimol/B1: 2.39004	Sterimol/B2: 5.48988	Sterimol/B3: 6.13776
Sterimol/B4: 6.42172	Sterimol/L: 15.7528

Surface and Volume Properties
Accessible surface: 690.704	Positive charged surface: 445.924	Negative charged surface: 243.248	Volume: 388.5
Hydrophobic surface: 553.932	Hydrophilic surface: 136.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.