MMsINC Database Search


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MMsINC code: MMs01649916

Type: Neutral
Formula: C₁₅H₂₀N₄OS

SMILES:

S=C(Nc1ccccc1OCC)NCCCn1ccnc1

InChI:

InChI=1/C15H20N4OS/c1-2-20-14-7-4-3-6-13(14)18-15(21)17-8-5-10-19-11-9-16-12-19/h3-4,6-7,9,11-12H,2,5,8,10H2,1H3,(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8134 kcal/mol

Physical Properties
Molecular Weight: 304.418 g/mol	logS: -3.51676	SlogP: 2.9249	Reactive groups: 0

Topological Properties
Globularity: 0.0295946	Sterimol/B1: 2.03924	Sterimol/B2: 3.07596	Sterimol/B3: 3.60082
Sterimol/B4: 8.91302	Sterimol/L: 17.3291

Surface and Volume Properties
Accessible surface: 594.595	Positive charged surface: 422.07	Negative charged surface: 172.525	Volume: 302.75
Hydrophobic surface: 441.476	Hydrophilic surface: 153.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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.