MMsINC Database Search


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MMsINC code: MMs02939753

Type: Neutral
Formula: C₁₆H₂₂N₄S

SMILES:

S=C(NCc1ccc(cc1)C)NCCCn1nccc1C

InChI:

InChI=1/C16H22N4S/c1-13-4-6-15(7-5-13)12-18-16(21)17-9-3-11-20-14(2)8-10-19-20/h4-8,10H,3,9,11-12H2,1-2H3,(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7869 kcal/mol

Physical Properties
Molecular Weight: 302.446 g/mol	logS: -3.70234	SlogP: 3.08714	Reactive groups: 1

Topological Properties
Globularity: 0.0569572	Sterimol/B1: 2.30958	Sterimol/B2: 3.79184	Sterimol/B3: 3.99503
Sterimol/B4: 7.17757	Sterimol/L: 19.0409

Surface and Volume Properties
Accessible surface: 615.606	Positive charged surface: 398.481	Negative charged surface: 217.125	Volume: 312.125
Hydrophobic surface: 494.02	Hydrophilic surface: 121.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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.