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MMsINC code: MMs02349872

Type: Neutral
Formula: C₁₆H₁₈N₃O₂+

SMILES:

O=C(NC)c1ccc[n+](c1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C16H17N3O2/c1-17-16(21)14-8-5-9-19(11-14)12-15(20)18-10-13-6-3-2-4-7-13/h2-9,11H,10,12H2,1H3,(H-,17,18,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6931 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -2.08296	SlogP: 1.1829	Reactive groups: 0

Topological Properties
Globularity: 0.0281046	Sterimol/B1: 2.34483	Sterimol/B2: 2.96042	Sterimol/B3: 3.60448
Sterimol/B4: 6.90633	Sterimol/L: 18.6461

Surface and Volume Properties
Accessible surface: 567.808	Positive charged surface: 394.458	Negative charged surface: 173.351	Volume: 283.125
Hydrophobic surface: 439.581	Hydrophilic surface: 128.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.