MMsINC Database Search


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MMsINC code: MMs03501621

Type: Neutral
Formula: C₂₀H₂₅N₃OS

SMILES:

S=C(N(Cc1cccnc1)C1CCCC1)Nc1ccccc1OCC

InChI:

InChI=1/C20H25N3OS/c1-2-24-19-12-6-5-11-18(19)22-20(25)23(17-9-3-4-10-17)15-16-8-7-13-21-14-16/h5-8,11-14,17H,2-4,9-10,15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.903 kcal/mol

Physical Properties
Molecular Weight: 355.506 g/mol	logS: -4.61905	SlogP: 4.8883	Reactive groups: 0

Topological Properties
Globularity: 0.177848	Sterimol/B1: 4.14342	Sterimol/B2: 4.90463	Sterimol/B3: 5.05921
Sterimol/B4: 6.45433	Sterimol/L: 14.9658

Surface and Volume Properties
Accessible surface: 588.322	Positive charged surface: 390.891	Negative charged surface: 197.432	Volume: 353.125
Hydrophobic surface: 472.887	Hydrophilic surface: 115.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.