MMsINC Database Search


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MMsINC code: MMs00259423

Type: Neutral
Formula: C₁₇H₂₄N₃O₃+

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NCC[N+](CC)(CC)C)cccc2

InChI:

InChI=1/C17H23N3O3/c1-4-20(3,5-2)11-10-18-16(22)14-15(21)12-8-6-7-9-13(12)19-17(14)23/h6-9H,4-5,10-11H2,1-3H3,(H2-,18,19,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.256 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.49336	SlogP: 1.5104	Reactive groups: 0

Topological Properties
Globularity: 0.0467523	Sterimol/B1: 2.16888	Sterimol/B2: 3.51479	Sterimol/B3: 4.11557
Sterimol/B4: 6.80387	Sterimol/L: 17.7942

Surface and Volume Properties
Accessible surface: 563.697	Positive charged surface: 376.754	Negative charged surface: 186.943	Volume: 310.375
Hydrophobic surface: 359.946	Hydrophilic surface: 203.751

Pharmacophoric Properties
Hydrogen bond donors: 3	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.