MMsINC Database Search


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MMsINC code: MMs01725815

Type: Tautomer
Formula: C₁₄H₂₁N₃S+2

SMILES:

s1cccc1CN(CC[NH+](C)C)c1[nH+]cccc1

InChI:

InChI=1/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3081 kcal/mol

Physical Properties
Molecular Weight: 263.409 g/mol	logS: -1.78909	SlogP: 0.9797	Reactive groups: 0

Topological Properties
Globularity: 0.144105	Sterimol/B1: 3.20171	Sterimol/B2: 4.52285	Sterimol/B3: 5.02778
Sterimol/B4: 6.57765	Sterimol/L: 13.6735

Surface and Volume Properties
Accessible surface: 521.49	Positive charged surface: 386.073	Negative charged surface: 135.417	Volume: 278.375
Hydrophobic surface: 423.09	Hydrophilic surface: 98.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs01725814
FDA-ZINC02510048