MMsINC Database Search


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MMsINC code: MMs03706620

Type: Neutral
Formula: C₁₉H₂₃N₃S

SMILES:

s1c2ncnc(N(Cc3ccccc3)CCCC)c2c(C)c1C

InChI:

InChI=1/C19H23N3S/c1-4-5-11-22(12-16-9-7-6-8-10-16)18-17-14(2)15(3)23-19(17)21-13-20-18/h6-10,13H,4-5,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.265 kcal/mol

Physical Properties
Molecular Weight: 325.48 g/mol	logS: -6.0773	SlogP: 5.38124	Reactive groups: 0

Topological Properties
Globularity: 0.381868	Sterimol/B1: 2.35742	Sterimol/B2: 2.49211	Sterimol/B3: 7.73264
Sterimol/B4: 8.92971	Sterimol/L: 13.6331

Surface and Volume Properties
Accessible surface: 580.231	Positive charged surface: 364.908	Negative charged surface: 212.893	Volume: 332.5
Hydrophobic surface: 488.573	Hydrophilic surface: 91.658

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.