MMsINC Database Search


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MMsINC code: MMs01172184

Type: Ionized
Formula: C₁₈H₂₅N₂OS+

SMILES:

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

InChI:

InChI=1/C18H24N2OS/c1-3-15(2)19-12-18(21)20(14-17-10-7-11-22-17)13-16-8-5-4-6-9-16/h4-11,15,19H,3,12-14H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0382 kcal/mol

Physical Properties
Molecular Weight: 317.477 g/mol	logS: -3.59833	SlogP: 3.1716	Reactive groups: 0

Topological Properties
Globularity: 0.076726	Sterimol/B1: 3.01795	Sterimol/B2: 3.947	Sterimol/B3: 4.49082
Sterimol/B4: 9.00225	Sterimol/L: 14.4026

Surface and Volume Properties
Accessible surface: 598.538	Positive charged surface: 366.477	Negative charged surface: 232.062	Volume: 336.25
Hydrophobic surface: 515.018	Hydrophilic surface: 83.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01172183
COMGENEX-ZINC04977674