MMsINC Database Search


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MMsINC code: MMs00379757

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1nc2c(cc1CC)cc(OC)cc2

InChI:

InChI=1/C22H25N3O2S/c1-5-15-12-16-13-19(27-4)10-11-20(16)24-22(15)28-14-21(26)23-17-6-8-18(9-7-17)25(2)3/h6-13H,5,14H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.79 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -5.95599	SlogP: 4.60257	Reactive groups: 0

Topological Properties
Globularity: 0.0178933	Sterimol/B1: 2.09465	Sterimol/B2: 2.53514	Sterimol/B3: 4.39286
Sterimol/B4: 9.17298	Sterimol/L: 21.7022

Surface and Volume Properties
Accessible surface: 702.439	Positive charged surface: 504.059	Negative charged surface: 192.977	Volume: 387
Hydrophobic surface: 591.339	Hydrophilic surface: 111.1

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.