MMsINC Database Search


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MMsINC code: MMs03436355

Type: Neutral
Formula: C₂₀H₂₂N₅O₂+

SMILES:

O=C1N(C(C=C)C)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccccc1C)C)C

InChI:

InChI=1/C20H21N5O2/c1-6-13(3)25-18(26)16-17(22(5)20(25)27)21-19-23(16)11-14(4)24(19)15-10-8-7-9-12(15)2/h6-11,13H,1H2,2-5H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0946 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -4.47199	SlogP: 2.74744	Reactive groups: 0

Topological Properties
Globularity: 0.0962281	Sterimol/B1: 2.19358	Sterimol/B2: 5.00663	Sterimol/B3: 5.65918
Sterimol/B4: 6.37778	Sterimol/L: 16.6313

Surface and Volume Properties
Accessible surface: 622.859	Positive charged surface: 423.056	Negative charged surface: 199.803	Volume: 351.375
Hydrophobic surface: 459.313	Hydrophilic surface: 163.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.