MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00713607

Type: Neutral
Formula: C₁₄H₂₄N₃S+

SMILES:

S=C(Nc1ccccc1)NCCC[NH+](CC)CC

InChI:

InChI=1/C14H23N3S/c1-3-17(4-2)12-8-11-15-14(18)16-13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H2,15,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4436 kcal/mol

Physical Properties
Molecular Weight: 266.433 g/mol	logS: -3.37452	SlogP: 1.2878	Reactive groups: 0

Topological Properties
Globularity: 0.0518159	Sterimol/B1: 2.31389	Sterimol/B2: 3.40318	Sterimol/B3: 5.08803
Sterimol/B4: 5.4483	Sterimol/L: 18.6471

Surface and Volume Properties
Accessible surface: 559.89	Positive charged surface: 379.169	Negative charged surface: 180.721	Volume: 289.625
Hydrophobic surface: 405.459	Hydrophilic surface: 154.431

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules

MMs00713608
CHEMBRIDGE-ZINC02703215