MMsINC Database Search


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MMsINC code: MMs00829590

Type: Neutral
Formula: C₁₈H₁₉N₃S

SMILES:

s1cc(c2c1ncnc2N1CCC(CC1)C)-c1ccccc1

InChI:

InChI=1/C18H19N3S/c1-13-7-9-21(10-8-13)17-16-15(14-5-3-2-4-6-14)11-22-18(16)20-12-19-17/h2-6,11-13H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.006 kcal/mol

Physical Properties
Molecular Weight: 309.437 g/mol	logS: -6.48709	SlogP: 4.5946	Reactive groups: 0

Topological Properties
Globularity: 0.185423	Sterimol/B1: 3.61066	Sterimol/B2: 3.65083	Sterimol/B3: 5.0516
Sterimol/B4: 6.356	Sterimol/L: 13.3336

Surface and Volume Properties
Accessible surface: 504.899	Positive charged surface: 323.099	Negative charged surface: 178.205	Volume: 300.625
Hydrophobic surface: 407.007	Hydrophilic surface: 97.892

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.