MMsINC Database Search


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MMsINC code: MMs02261768

Type: Neutral
Formula: C₁₆H₁₈N₃O₃+

SMILES:

OCC(NC(=O)c1ccc[n+](c1)Cc1ccccc1)C(=O)N

InChI:

InChI=1/C16H17N3O3/c17-15(21)14(11-20)18-16(22)13-7-4-8-19(10-13)9-12-5-2-1-3-6-12/h1-8,10,14,20H,9,11H2,(H2-,17,18,21,22)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2222 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -1.98641	SlogP: -0.1352	Reactive groups: 0

Topological Properties
Globularity: 0.0739855	Sterimol/B1: 2.84873	Sterimol/B2: 2.91632	Sterimol/B3: 4.71721
Sterimol/B4: 6.87506	Sterimol/L: 16.1983

Surface and Volume Properties
Accessible surface: 552.675	Positive charged surface: 357.923	Negative charged surface: 194.752	Volume: 286.875
Hydrophobic surface: 345.2	Hydrophilic surface: 207.475

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.