MMsINC Database Search


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MMsINC code: MMs00284072

Type: Neutral
Formula: C₁₇H₂₀N₃O₃+

SMILES:

O(CCC[n+]1cc(ccc1)C(=O)N)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H19N3O3/c1-13(21)19-15-5-7-16(8-6-15)23-11-3-10-20-9-2-4-14(12-20)17(18)22/h2,4-9,12H,3,10-11H2,1H3,(H2-,18,19,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7977 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -2.50442	SlogP: 1.7669	Reactive groups: 0

Topological Properties
Globularity: 0.0325945	Sterimol/B1: 3.13179	Sterimol/B2: 3.7459	Sterimol/B3: 4.12351
Sterimol/B4: 4.78656	Sterimol/L: 20.3573

Surface and Volume Properties
Accessible surface: 596.512	Positive charged surface: 398.964	Negative charged surface: 197.548	Volume: 305.875
Hydrophobic surface: 404.053	Hydrophilic surface: 192.459

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.