MMsINC Database Search


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MMsINC code: MMs03390162

Type: Neutral
Formula: C₁₉H₂₂N₅O₂+

SMILES:

O=C1N(CC(C)C)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccccc1)C)C

InChI:

InChI=1/C19H21N5O2/c1-12(2)10-23-17(25)15-16(21(4)19(23)26)20-18-22(15)11-13(3)24(18)14-8-6-5-7-9-14/h5-9,11-12H,10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0826 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -4.21883	SlogP: 2.52052	Reactive groups: 0

Topological Properties
Globularity: 0.0502254	Sterimol/B1: 2.22634	Sterimol/B2: 2.62889	Sterimol/B3: 4.30858
Sterimol/B4: 8.73988	Sterimol/L: 17.419

Surface and Volume Properties
Accessible surface: 601.255	Positive charged surface: 430.294	Negative charged surface: 170.961	Volume: 339.375
Hydrophobic surface: 459.175	Hydrophilic surface: 142.08

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