MMsINC Database Search


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MMsINC code: MMs01170111

Type: Ionized
Formula: C₁₈H₂₅N₂OS+

SMILES:

s1ccc(C)c1CN(Cc1ccccc1)C(=O)C[NH2+]C(C)C

InChI:

InChI=1/C18H24N2OS/c1-14(2)19-11-18(21)20(12-16-7-5-4-6-8-16)13-17-15(3)9-10-22-17/h4-10,14,19H,11-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1786 kcal/mol

Physical Properties
Molecular Weight: 317.477 g/mol	logS: -3.55703	SlogP: 3.08992	Reactive groups: 0

Topological Properties
Globularity: 0.164654	Sterimol/B1: 2.12581	Sterimol/B2: 3.4243	Sterimol/B3: 5.90944
Sterimol/B4: 8.28627	Sterimol/L: 14.0959

Surface and Volume Properties
Accessible surface: 587.065	Positive charged surface: 355.235	Negative charged surface: 231.83	Volume: 337.375
Hydrophobic surface: 500.249	Hydrophilic surface: 86.816

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:

MMs01170110
COMGENEX-ZINC04926588