MMsINC Database Search


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MMsINC code: MMs01140223

Type: Ionized
Formula: C₁₇H₂₃N₂OS+

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)C[NH2+]C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0814 kcal/mol

Physical Properties
Molecular Weight: 303.45 g/mol	logS: -3.39656	SlogP: 2.7815	Reactive groups: 0

Topological Properties
Globularity: 0.0991737	Sterimol/B1: 2.97463	Sterimol/B2: 4.45934	Sterimol/B3: 4.67155
Sterimol/B4: 7.44278	Sterimol/L: 14.1909

Surface and Volume Properties
Accessible surface: 572.332	Positive charged surface: 345.78	Negative charged surface: 226.552	Volume: 316.5
Hydrophobic surface: 484.454	Hydrophilic surface: 87.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs01140222
COMGENEX-ZINC04457779