MMsINC Database Search


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MMsINC code: MMs02246551

Type: Neutral
Formula: C₁₄H₂₂N₃S+

SMILES:

s1c2c(nc1NCCC[NH+](CC)CC)cccc2

InChI:

InChI=1/C14H21N3S/c1-3-17(4-2)11-7-10-15-14-16-12-8-5-6-9-13(12)18-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5814 kcal/mol

Physical Properties
Molecular Weight: 264.417 g/mol	logS: -3.19788	SlogP: 2.023	Reactive groups: 0

Topological Properties
Globularity: 0.0421449	Sterimol/B1: 2.34407	Sterimol/B2: 3.17267	Sterimol/B3: 3.77988
Sterimol/B4: 6.20731	Sterimol/L: 17.087

Surface and Volume Properties
Accessible surface: 548.197	Positive charged surface: 375.687	Negative charged surface: 172.511	Volume: 277.375
Hydrophobic surface: 432.223	Hydrophilic surface: 115.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs02246552
NCID-ZINC01592003