MMsINC Database Search


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MMsINC code: MMs01263849

Type: Neutral
Formula: C₁₈H₂₂N₄OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCCN(C)C)C)Cc1ccccc1

InChI:

InChI=1/C18H22N4OS/c1-13-15-11-16(17(23)19-9-10-21(2)3)24-18(15)22(20-13)12-14-7-5-4-6-8-14/h4-8,11H,9-10,12H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7378 kcal/mol

Physical Properties
Molecular Weight: 342.467 g/mol	logS: -4.25809	SlogP: 3.01232	Reactive groups: 0

Topological Properties
Globularity: 0.0522434	Sterimol/B1: 2.25176	Sterimol/B2: 2.96277	Sterimol/B3: 4.39031
Sterimol/B4: 9.62685	Sterimol/L: 17.8805

Surface and Volume Properties
Accessible surface: 633.819	Positive charged surface: 427.52	Negative charged surface: 200.622	Volume: 338.25
Hydrophobic surface: 562.362	Hydrophilic surface: 71.457

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

MMs01263850
ENAMINE-ZINC02633369