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MMsINC code: MMs02298402

Type: Ionized
Formula: C₁₆H₂₂N₃O₃+

SMILES:

O(CC[NH+]1C(CCCC1C)C)c1cc([N+](=O)[O-])ccc1C#N

InChI:

InChI=1/C16H21N3O3/c1-12-4-3-5-13(2)18(12)8-9-22-16-10-15(19(20)21)7-6-14(16)11-17/h6-7,10,12-13H,3-5,8-9H2,1-2H3/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6518 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.85849	SlogP: 1.69108	Reactive groups: 0

Topological Properties
Globularity: 0.097978	Sterimol/B1: 2.66916	Sterimol/B2: 3.4261	Sterimol/B3: 4.72205
Sterimol/B4: 6.52083	Sterimol/L: 15.2534

Surface and Volume Properties
Accessible surface: 529.557	Positive charged surface: 327.266	Negative charged surface: 202.291	Volume: 301.5
Hydrophobic surface: 352.659	Hydrophilic surface: 176.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02298401
NCID-ZINC01661273