MMsINC Database Search


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MMsINC code: MMs03883495

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

s1c(ccc1C(=O)Nc1ccccc1CC)-c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C23H23N3OS/c1-3-15-26-19-12-8-7-11-18(19)24-22(26)20-13-14-21(28-20)23(27)25-17-10-6-5-9-16(17)4-2/h5-14H,3-4,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.349 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -7.33438	SlogP: 6.25587	Reactive groups: 0

Topological Properties
Globularity: 0.0466747	Sterimol/B1: 2.33261	Sterimol/B2: 2.54665	Sterimol/B3: 5.48421
Sterimol/B4: 8.37897	Sterimol/L: 19.6394

Surface and Volume Properties
Accessible surface: 662.107	Positive charged surface: 378.389	Negative charged surface: 283.718	Volume: 382.125
Hydrophobic surface: 569.151	Hydrophilic surface: 92.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.