MMsINC Database Search


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MMsINC code: MMs02101128

Type: Neutral
Formula: C₂₁H₂₇N₃S

SMILES:

S(Cc1ccc(cc1)C)c1nc(N2CCCCC2)c2CCCCc2n1

InChI:

InChI=1/C21H27N3S/c1-16-9-11-17(12-10-16)15-25-21-22-19-8-4-3-7-18(19)20(23-21)24-13-5-2-6-14-24/h9-12H,2-8,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8237 kcal/mol

Physical Properties
Molecular Weight: 353.534 g/mol	logS: -6.23433	SlogP: 5.21276	Reactive groups: 0

Topological Properties
Globularity: 0.0615724	Sterimol/B1: 3.61972	Sterimol/B2: 3.6483	Sterimol/B3: 4.3293
Sterimol/B4: 7.83317	Sterimol/L: 17.8342

Surface and Volume Properties
Accessible surface: 653.149	Positive charged surface: 468.056	Negative charged surface: 185.093	Volume: 362.375
Hydrophobic surface: 590.857	Hydrophilic surface: 62.292

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.