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MMsINC code: MMs01382547

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0199 kcal/mol

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

Topological Properties
Globularity: 0.0382837	Sterimol/B1: 3.33569	Sterimol/B2: 3.54116	Sterimol/B3: 4.40897
Sterimol/B4: 5.06655	Sterimol/L: 15.8478

Surface and Volume Properties
Accessible surface: 506.346	Positive charged surface: 367.837	Negative charged surface: 133.681	Volume: 278.25
Hydrophobic surface: 366.022	Hydrophilic surface: 140.324

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

MMs01382548
ENAMINE-ZINC03339990