MMsINC Database Search


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MMsINC code: MMs00889367

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1c2nc(nc(Nc3ccccc3OC)c2c(C)c1C)Cc1ccccc1

InChI:

InChI=1/C22H21N3OS/c1-14-15(2)27-22-20(14)21(23-17-11-7-8-12-18(17)26-3)24-19(25-22)13-16-9-5-4-6-10-16/h4-12H,13H2,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.916 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -6.64324	SlogP: 5.65111	Reactive groups: 0

Topological Properties
Globularity: 0.14433	Sterimol/B1: 4.02577	Sterimol/B2: 4.04003	Sterimol/B3: 5.27242
Sterimol/B4: 9.12616	Sterimol/L: 14.0881

Surface and Volume Properties
Accessible surface: 635.717	Positive charged surface: 389.807	Negative charged surface: 239.932	Volume: 362.875
Hydrophobic surface: 602.823	Hydrophilic surface: 32.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.