MMsINC Database Search


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MMsINC code: MMs03768298

Type: Neutral
Formula: C₂₀H₂₀N₅O+

SMILES:

O=C(Nc1[n+]([nH]c(c1)C)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C20H19N5O/c1-3-14-8-10-15(11-9-14)19(26)23-18-12-13(2)24-25(18)20-21-16-6-4-5-7-17(16)22-20/h4-12H,3H2,1-2H3,(H2,21,22,23,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2243 kcal/mol

Physical Properties
Molecular Weight: 346.414 g/mol	logS: -6.11962	SlogP: 3.29079	Reactive groups: 0

Topological Properties
Globularity: 0.0151491	Sterimol/B1: 2.02787	Sterimol/B2: 3.44149	Sterimol/B3: 6.04846
Sterimol/B4: 8.06015	Sterimol/L: 16.3044

Surface and Volume Properties
Accessible surface: 632.065	Positive charged surface: 380.122	Negative charged surface: 251.943	Volume: 337.75
Hydrophobic surface: 493.76	Hydrophilic surface: 138.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.