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MMsINC code: MMs01603528

Type: Ionized
Formula: C₁₉H₃₁N₄O₂S+

SMILES:

S=C(Nc1ccc(cc1)C(=O)N(CC)CC)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C19H30N4O2S/c1-3-23(4-2)18(24)16-6-8-17(9-7-16)21-19(26)20-10-5-11-22-12-14-25-15-13-22/h6-9H,3-5,10-15H2,1-2H3,(H2,20,21,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2634 kcal/mol

Physical Properties
Molecular Weight: 379.549 g/mol	logS: -3.70614	SlogP: 0.7602	Reactive groups: 0

Topological Properties
Globularity: 0.0342882	Sterimol/B1: 2.73388	Sterimol/B2: 3.67344	Sterimol/B3: 4.70847
Sterimol/B4: 5.16379	Sterimol/L: 22.9667

Surface and Volume Properties
Accessible surface: 707.741	Positive charged surface: 521.622	Negative charged surface: 186.118	Volume: 389.625
Hydrophobic surface: 508.638	Hydrophilic surface: 199.103

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01603527
ENAMINE-ZINC05262184