MMsINC Database Search


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MMsINC code: MMs00983360

Type: Neutral
Formula: C₂₀H₂₅N₃O₂S

SMILES:

s1c-2c(cc1C(=O)NCCCN1CCN(CC1)C)COc1c-2cccc1

InChI:

InChI=1/C20H25N3O2S/c1-22-9-11-23(12-10-22)8-4-7-21-20(24)18-13-15-14-25-17-6-3-2-5-16(17)19(15)26-18/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3679 kcal/mol

Physical Properties
Molecular Weight: 371.505 g/mol	logS: -4.05203	SlogP: 2.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0147682	Sterimol/B1: 3.04041	Sterimol/B2: 3.35217	Sterimol/B3: 3.62862
Sterimol/B4: 7.08947	Sterimol/L: 21.0908

Surface and Volume Properties
Accessible surface: 668.781	Positive charged surface: 488.143	Negative charged surface: 180.638	Volume: 360.125
Hydrophobic surface: 592.205	Hydrophilic surface: 76.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00983361
CHEMDIV-ZINC05050524