MMsINC Database Search


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MMsINC code: MMs03060903

Type: Ionized
Formula: C₁₇H₂₃N₂OS+

SMILES:

s1ccc(C)c1C([NH+]1CCNCC1)c1ccccc1OC

InChI:

InChI=1/C17H22N2OS/c1-13-7-12-21-17(13)16(19-10-8-18-9-11-19)14-5-3-4-6-15(14)20-2/h3-7,12,16,18H,8-11H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9841 kcal/mol

Physical Properties
Molecular Weight: 303.45 g/mol	logS: -2.93314	SlogP: 1.73812	Reactive groups: 0

Topological Properties
Globularity: 0.399239	Sterimol/B1: 3.42465	Sterimol/B2: 3.70992	Sterimol/B3: 6.48168
Sterimol/B4: 7.58371	Sterimol/L: 11.6964

Surface and Volume Properties
Accessible surface: 537.55	Positive charged surface: 384.825	Negative charged surface: 152.725	Volume: 311.375
Hydrophobic surface: 497.315	Hydrophilic surface: 40.235

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

MMs03060902
PUBCHEM-ZINC03730653