MMsINC Database Search


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MMsINC code: MMs01713877

Type: Neutral
Formula: C₁₈H₁₈N₃O₃+

SMILES:

O1CCN(CC1)c1[nH+]cccc1C(OCc1ccc(cc1)C#N)=O

InChI:

InChI=1/C18H17N3O3/c19-12-14-3-5-15(6-4-14)13-24-18(22)16-2-1-7-20-17(16)21-8-10-23-11-9-21/h1-7H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5082 kcal/mol

Physical Properties
Molecular Weight: 324.36 g/mol	logS: -3.13306	SlogP: 1.83238	Reactive groups: 0

Topological Properties
Globularity: 0.0557822	Sterimol/B1: 2.45324	Sterimol/B2: 3.34116	Sterimol/B3: 3.52482
Sterimol/B4: 8.38159	Sterimol/L: 17.505

Surface and Volume Properties
Accessible surface: 574.981	Positive charged surface: 395.277	Negative charged surface: 179.704	Volume: 310.5
Hydrophobic surface: 406.238	Hydrophilic surface: 168.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules

MMs01713878
ENAMINE-ZINC06937504