MMsINC Database Search


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MMsINC code: MMs02200483

Type: Neutral
Formula: C₁₇H₁₈N₃O₂+

SMILES:

O=C(N1CCCc2c1cccc2)C[n+]1ccc(cc1)\C=N\O

InChI:

InChI=1/C17H17N3O2/c21-17(13-19-10-7-14(8-11-19)12-18-22)20-9-3-5-15-4-1-2-6-16(15)20/h1-2,4,6-8,10-12H,3,5,9,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.724 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -2.09377	SlogP: 2.02797	Reactive groups: 0

Topological Properties
Globularity: 0.0613882	Sterimol/B1: 2.72279	Sterimol/B2: 3.1871	Sterimol/B3: 4.00827
Sterimol/B4: 7.25989	Sterimol/L: 17.0366

Surface and Volume Properties
Accessible surface: 548.252	Positive charged surface: 377.43	Negative charged surface: 170.821	Volume: 288.625
Hydrophobic surface: 405.49	Hydrophilic surface: 142.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.