MMsINC Database Search


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MMsINC code: MMs00415195

Type: Neutral
Formula: C₂₄H₂₃N₃OS

SMILES:

s1c2c(nc1C1CCN(CC1)CC(=O)Nc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C24H23N3OS/c28-23(25-20-10-5-7-17-6-1-2-8-19(17)20)16-27-14-12-18(13-15-27)24-26-21-9-3-4-11-22(21)29-24/h1-11,18H,12-16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.317 kcal/mol

Physical Properties
Molecular Weight: 401.534 g/mol	logS: -6.13598	SlogP: 5.2676	Reactive groups: 0

Topological Properties
Globularity: 0.0388176	Sterimol/B1: 2.2816	Sterimol/B2: 4.09555	Sterimol/B3: 5.00667
Sterimol/B4: 5.51148	Sterimol/L: 21.5852

Surface and Volume Properties
Accessible surface: 684.59	Positive charged surface: 417.523	Negative charged surface: 256.71	Volume: 386.75
Hydrophobic surface: 632.836	Hydrophilic surface: 51.754

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: 0

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Ions/Tautomers related molecules

MMs00415196
ASINEX-ZINC04966441