MMsINC Database Search


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MMsINC code: MMs00112611

Type: Neutral
Formula: C₁₇H₂₁N₂O₃+

SMILES:

O(CC(O)C[n+]1ccc(cc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H20N2O3/c1-13-7-9-19(10-8-13)11-16(21)12-22-17-5-3-15(4-6-17)18-14(2)20/h3-10,16,21H,11-12H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8612 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -2.32191	SlogP: 1.94722	Reactive groups: 0

Topological Properties
Globularity: 0.0323812	Sterimol/B1: 2.7465	Sterimol/B2: 3.36496	Sterimol/B3: 3.63833
Sterimol/B4: 4.3718	Sterimol/L: 20.5425

Surface and Volume Properties
Accessible surface: 592.245	Positive charged surface: 396.387	Negative charged surface: 195.857	Volume: 301.375
Hydrophobic surface: 466.537	Hydrophilic surface: 125.708

Pharmacophoric Properties
Hydrogen bond donors: 2	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.