MMsINC Database Search


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MMsINC code: MMs03297507

Type: Neutral
Formula: C₁₇H₂₃N₃OS

SMILES:

S(CCN1CCOCC1)c1ncc(n1CC)-c1ccccc1

InChI:

InChI=1/C17H23N3OS/c1-2-20-16(15-6-4-3-5-7-15)14-18-17(20)22-13-10-19-8-11-21-12-9-19/h3-7,14H,2,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9537 kcal/mol

Physical Properties
Molecular Weight: 317.457 g/mol	logS: -4.41801	SlogP: 3.2607	Reactive groups: 0

Topological Properties
Globularity: 0.0224744	Sterimol/B1: 2.38151	Sterimol/B2: 2.80138	Sterimol/B3: 3.5977
Sterimol/B4: 7.428	Sterimol/L: 18.8066

Surface and Volume Properties
Accessible surface: 588.482	Positive charged surface: 433.187	Negative charged surface: 155.295	Volume: 318.75
Hydrophobic surface: 505.966	Hydrophilic surface: 82.516

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

MMs03297508
PUBCHEM-ZINC05526084