MMsINC Database Search


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MMsINC code: MMs03060779

Type: Ionized
Formula: C₁₇H₂₃N₂S+

SMILES:

s1c(ccc1CC)C([NH+]1CCNCC1)c1ccccc1

InChI:

InChI=1/C17H22N2S/c1-2-15-8-9-16(20-15)17(14-6-4-3-5-7-14)19-12-10-18-11-13-19/h3-9,17-18H,2,10-13H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3591 kcal/mol

Physical Properties
Molecular Weight: 287.451 g/mol	logS: -3.23745	SlogP: 1.98347	Reactive groups: 0

Topological Properties
Globularity: 0.189849	Sterimol/B1: 2.96156	Sterimol/B2: 5.34116	Sterimol/B3: 5.5798
Sterimol/B4: 6.953	Sterimol/L: 13.8847

Surface and Volume Properties
Accessible surface: 543.804	Positive charged surface: 397.385	Negative charged surface: 146.419	Volume: 304.375
Hydrophobic surface: 482.412	Hydrophilic surface: 61.392

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03060778
PUBCHEM-ZINC03730499