MMsINC Database Search


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MMsINC code: MMs03052790

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

s1cc(nc1CCNC)-c1ccc(OCCOc2ccccc2)cc1

InChI:

InChI=1/C20H22N2O2S/c1-21-12-11-20-22-19(15-25-20)16-7-9-18(10-8-16)24-14-13-23-17-5-3-2-4-6-17/h2-10,15,21H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0734 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.17858	SlogP: 4.02977	Reactive groups: 0

Topological Properties
Globularity: 0.0396841	Sterimol/B1: 2.14705	Sterimol/B2: 3.47538	Sterimol/B3: 4.44944
Sterimol/B4: 7.53814	Sterimol/L: 22.1521

Surface and Volume Properties
Accessible surface: 676.052	Positive charged surface: 444.512	Negative charged surface: 231.54	Volume: 351.125
Hydrophobic surface: 637.117	Hydrophilic surface: 38.935

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

MMs03052791
PUBCHEM-ZINC03708549