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MMsINC code: MMs01668042

Type: Neutral
Formula: C₁₆H₁₈N₃O₃+

SMILES:

O(C)c1cc2c([nH+]c3N4C(CCC4)C(=O)NC(O)c3c2)cc1

InChI:

InChI=1/C16H17N3O3/c1-22-10-4-5-12-9(7-10)8-11-14(17-12)19-6-2-3-13(19)16(21)18-15(11)20/h4-5,7-8,13,15,20H,2-3,6H2,1H3,(H,18,21)/p+1/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0169 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -2.76362	SlogP: 0.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0540819	Sterimol/B1: 3.55883	Sterimol/B2: 3.7976	Sterimol/B3: 4.19341
Sterimol/B4: 4.78923	Sterimol/L: 15.6093

Surface and Volume Properties
Accessible surface: 505.678	Positive charged surface: 363.93	Negative charged surface: 136.929	Volume: 277.5
Hydrophobic surface: 368.079	Hydrophilic surface: 137.599

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

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Ions/Tautomers related molecules

MMs01668043
ENAMINE-ZINC06536353