MMsINC Database Search


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MMsINC code: MMs03751474

Type: Neutral
Formula: C₂₀H₂₅N₃OS

SMILES:

s1cccc1C(N1CCN(CC1)CCO)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H25N3OS/c1-15-19(16-5-2-3-6-17(16)21-15)20(18-7-4-14-25-18)23-10-8-22(9-11-23)12-13-24/h2-7,14,20-21,24H,8-13H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.906 kcal/mol

Physical Properties
Molecular Weight: 355.506 g/mol	logS: -3.27838	SlogP: 3.33262	Reactive groups: 0

Topological Properties
Globularity: 0.258359	Sterimol/B1: 2.32353	Sterimol/B2: 5.68764	Sterimol/B3: 6.40126
Sterimol/B4: 7.84635	Sterimol/L: 14.2248

Surface and Volume Properties
Accessible surface: 595.82	Positive charged surface: 408.995	Negative charged surface: 185.709	Volume: 350.875
Hydrophobic surface: 517.809	Hydrophilic surface: 78.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03751475
PUBCHEM-ZINC06469982