MMsINC Database Search


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MMsINC code: MMs00654858

Type: Neutral
Formula: C₁₇H₂₀N₄OS

SMILES:

s1c2CCCCc2cc1C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H20N4OS/c22-16(15-12-13-4-1-2-5-14(13)23-15)20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3,6-7,12H,1-2,4-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.449 kcal/mol

Physical Properties
Molecular Weight: 328.44 g/mol	logS: -3.69569	SlogP: 2.37924	Reactive groups: 0

Topological Properties
Globularity: 0.0748024	Sterimol/B1: 2.97874	Sterimol/B2: 3.19643	Sterimol/B3: 4.60715
Sterimol/B4: 6.88609	Sterimol/L: 16.6569

Surface and Volume Properties
Accessible surface: 569.341	Positive charged surface: 440.713	Negative charged surface: 128.629	Volume: 307.375
Hydrophobic surface: 501.955	Hydrophilic surface: 67.386

Pharmacophoric Properties
Hydrogen bond donors: 0	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.