MMsINC Database Search


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MMsINC code: MMs03846163

Type: Neutral
Formula: C₂₀H₂₅N₃OS

SMILES:

S=C(N(Cc1ccncc1)C1CCCC1)Nc1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.659 kcal/mol

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

Topological Properties
Globularity: 0.0964621	Sterimol/B1: 3.42548	Sterimol/B2: 3.5769	Sterimol/B3: 4.53103
Sterimol/B4: 8.11217	Sterimol/L: 15.1785

Surface and Volume Properties
Accessible surface: 584.111	Positive charged surface: 405.19	Negative charged surface: 178.921	Volume: 353.125
Hydrophobic surface: 501.203	Hydrophilic surface: 82.908

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.