MMsINC Database Search


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MMsINC code: MMs00648225

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

s1c2CC(CCc2c2c1ncnc2Nc1ccc(OC(C)C)cc1)C

InChI:

InChI=1/C20H23N3OS/c1-12(2)24-15-7-5-14(6-8-15)23-19-18-16-9-4-13(3)10-17(16)25-20(18)22-11-21-19/h5-8,11-13H,4,9-10H2,1-3H3,(H,21,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.807 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -6.79308	SlogP: 5.34684	Reactive groups: 0

Topological Properties
Globularity: 0.0225186	Sterimol/B1: 2.44424	Sterimol/B2: 2.96239	Sterimol/B3: 3.10924
Sterimol/B4: 8.69907	Sterimol/L: 18.1977

Surface and Volume Properties
Accessible surface: 617.853	Positive charged surface: 407.55	Negative charged surface: 204.34	Volume: 344
Hydrophobic surface: 479.055	Hydrophilic surface: 138.798

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.