MMsINC Database Search


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MMsINC code: MMs02278995

Type: Neutral
Formula: C₁₆H₂₆N₃S+

SMILES:

S(\C(=N/c1ccccc1)\N1CCCCC1)CC[NH+](C)C

InChI:

InChI=1/C16H25N3S/c1-18(2)13-14-20-16(19-11-7-4-8-12-19)17-15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3/p+1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5297 kcal/mol

Physical Properties
Molecular Weight: 292.471 g/mol	logS: -3.25124	SlogP: 2.0377	Reactive groups: 0

Topological Properties
Globularity: 0.109286	Sterimol/B1: 2.7244	Sterimol/B2: 4.80429	Sterimol/B3: 5.18608
Sterimol/B4: 6.46809	Sterimol/L: 14.2845

Surface and Volume Properties
Accessible surface: 575.968	Positive charged surface: 461.576	Negative charged surface: 114.393	Volume: 314
Hydrophobic surface: 487.87	Hydrophilic surface: 88.098

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02278996
NCID-ZINC01635202