MMsINC Database Search


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MMsINC code: MMs03763650

Type: Neutral
Formula: C₁₇H₂₀N₃O₂+

SMILES:

O(C(=O)c1c(-c2[nH]c3[n+](c2)cccc3C)c([nH]c1C)C)CC

InChI:

InChI=1/C17H19N3O2/c1-5-22-17(21)15-12(4)18-11(3)14(15)13-9-20-8-6-7-10(2)16(20)19-13/h6-9H,5H2,1-4H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7748 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -3.91749	SlogP: 2.85046	Reactive groups: 0

Topological Properties
Globularity: 0.0707422	Sterimol/B1: 2.44663	Sterimol/B2: 3.0964	Sterimol/B3: 4.30637
Sterimol/B4: 9.65738	Sterimol/L: 13.6958

Surface and Volume Properties
Accessible surface: 563.977	Positive charged surface: 377.839	Negative charged surface: 186.139	Volume: 300.125
Hydrophobic surface: 423.479	Hydrophilic surface: 140.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.