MMsINC Database Search


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MMsINC code: MMs02297618

Type: Neutral
Formula: C₂₂H₂₈N₃S+

SMILES:

S=C=NCCC[NH+](CCCN1c2c(CCc3c1cccc3)cccc2)C

InChI:

InChI=1/C22H27N3S/c1-24(15-6-14-23-18-26)16-7-17-25-21-10-4-2-8-19(21)12-13-20-9-3-5-11-22(20)25/h2-5,8-11H,6-7,12-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9082 kcal/mol

Physical Properties
Molecular Weight: 366.553 g/mol	logS: -4.78616	SlogP: 3.32094	Reactive groups: 1

Topological Properties
Globularity: 0.0502093	Sterimol/B1: 2.99868	Sterimol/B2: 3.43046	Sterimol/B3: 3.9063
Sterimol/B4: 8.90397	Sterimol/L: 19.8616

Surface and Volume Properties
Accessible surface: 678.337	Positive charged surface: 440.951	Negative charged surface: 237.386	Volume: 388
Hydrophobic surface: 519.698	Hydrophilic surface: 158.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02297619
NCID-ZINC01660208