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MMsINC code: MMs01721323

Type: Ionized
Formula: C₁₉H₂₇N₂OS+

SMILES:

s1cccc1C([NH+](C)C)CNC(=O)C(CCC)c1ccccc1

InChI:

InChI=1/C19H26N2OS/c1-4-9-16(15-10-6-5-7-11-15)19(22)20-14-17(21(2)3)18-12-8-13-23-18/h5-8,10-13,16-17H,4,9,14H2,1-3H3,(H,20,22)/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7593 kcal/mol

Physical Properties
Molecular Weight: 331.504 g/mol	logS: -4.27276	SlogP: 2.7293	Reactive groups: 0

Topological Properties
Globularity: 0.255162	Sterimol/B1: 2.16949	Sterimol/B2: 3.78326	Sterimol/B3: 5.69169
Sterimol/B4: 8.39073	Sterimol/L: 13.9201

Surface and Volume Properties
Accessible surface: 612.464	Positive charged surface: 435.827	Negative charged surface: 176.637	Volume: 349.75
Hydrophobic surface: 539.977	Hydrophilic surface: 72.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01721322
ENAMINE-ZINC07058326