MMsINC Database Search


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MMsINC code: MMs03212551

Type: Ionized
Formula: C₁₇H₂₀N₃S+

SMILES:

s1cccc1C1=NCC2N(CC[NH+](C2)C)c2c1cccc2

InChI:

InChI=1/C17H19N3S/c1-19-8-9-20-13(12-19)11-18-17(16-7-4-10-21-16)14-5-2-3-6-15(14)20/h2-7,10,13H,8-9,11-12H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.681 kcal/mol

Physical Properties
Molecular Weight: 298.434 g/mol	logS: -3.45772	SlogP: 1.3024	Reactive groups: 0

Topological Properties
Globularity: 0.127547	Sterimol/B1: 3.75312	Sterimol/B2: 3.75976	Sterimol/B3: 3.86766
Sterimol/B4: 6.76965	Sterimol/L: 14.7003

Surface and Volume Properties
Accessible surface: 527.075	Positive charged surface: 363.643	Negative charged surface: 163.433	Volume: 299.75
Hydrophobic surface: 465.556	Hydrophilic surface: 61.519

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03212550
PUBCHEM-ZINC05140859