MMsINC Database Search


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MMsINC code: MMs03354451

Type: Neutral
Formula: C₂₀H₂₄N₅O₂+

SMILES:

O=C1N(CC(C)=C)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1cc(ccc1)C)C

InChI:

InChI=1/C20H23N5O2/c1-13(2)12-25-18(26)16-17(22(4)20(25)27)21-19-23(9-6-10-24(16)19)15-8-5-7-14(3)11-15/h5,7-8,11H,1,6,9-10,12H2,2-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8862 kcal/mol

Physical Properties
Molecular Weight: 366.445 g/mol	logS: -4.35466	SlogP: 3.00692	Reactive groups: 0

Topological Properties
Globularity: 0.0876823	Sterimol/B1: 2.14311	Sterimol/B2: 4.4984	Sterimol/B3: 5.94196
Sterimol/B4: 6.71162	Sterimol/L: 16.8394

Surface and Volume Properties
Accessible surface: 622.562	Positive charged surface: 451.752	Negative charged surface: 170.81	Volume: 357.75
Hydrophobic surface: 502.051	Hydrophilic surface: 120.511

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.