MMsINC Database Search


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

MMsINC code: MMs02645035

Type: Ionized
Formula: C₁₇H₂₃N₄OS+

SMILES:

S=C(Nc1ccccc1OC)NCC([NH+](C)C)c1cccnc1

InChI:

InChI=1/C17H22N4OS/c1-21(2)15(13-7-6-10-18-11-13)12-19-17(23)20-14-8-4-5-9-16(14)22-3/h4-11,15H,12H2,1-3H3,(H2,19,20,23)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5337 kcal/mol

Physical Properties
Molecular Weight: 331.464 g/mol	logS: -3.07847	SlogP: 1.3579	Reactive groups: 0

Topological Properties
Globularity: 0.0863023	Sterimol/B1: 2.76755	Sterimol/B2: 3.63483	Sterimol/B3: 4.72363
Sterimol/B4: 7.19057	Sterimol/L: 17.7708

Surface and Volume Properties
Accessible surface: 595.155	Positive charged surface: 445.682	Negative charged surface: 149.473	Volume: 336.25
Hydrophobic surface: 470.755	Hydrophilic surface: 124.4

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

MMs02645034
PUBCHEM-ZINC00245274