MMsINC Database Search


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MMsINC code: MMs00695841

Type: Neutral
Formula: C₂₁H₂₆N₂OS

SMILES:

S=C(N1CCN(CC1)c1cc(ccc1)C)c1ccc(OCCC)cc1

InChI:

InChI=1/C21H26N2OS/c1-3-15-24-20-9-7-18(8-10-20)21(25)23-13-11-22(12-14-23)19-6-4-5-17(2)16-19/h4-10,16H,3,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.359 kcal/mol

Physical Properties
Molecular Weight: 354.518 g/mol	logS: -5.82079	SlogP: 4.28152	Reactive groups: 0

Topological Properties
Globularity: 0.0416756	Sterimol/B1: 2.6198	Sterimol/B2: 2.73129	Sterimol/B3: 4.73792
Sterimol/B4: 8.6097	Sterimol/L: 20.1182

Surface and Volume Properties
Accessible surface: 652.576	Positive charged surface: 422.904	Negative charged surface: 229.672	Volume: 363
Hydrophobic surface: 552.379	Hydrophilic surface: 100.197

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.