MMsINC Database Search


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MMsINC code: MMs00295507

Type: Neutral
Formula: C₂₀H₂₅N₅+2

SMILES:

[nH+]1c2n(c3c1cccc3)C(NCCC[NH+](C)C)=C1C(CCC1)=C2C#N

InChI:

InChI=1/C20H23N5/c1-24(2)12-6-11-22-19-15-8-5-7-14(15)16(13-21)20-23-17-9-3-4-10-18(17)25(19)20/h3-4,9-10,22H,5-8,11-12H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1417 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -3.75127	SlogP: 1.22288	Reactive groups: 0

Topological Properties
Globularity: 0.0411782	Sterimol/B1: 2.04301	Sterimol/B2: 4.74328	Sterimol/B3: 6.70243
Sterimol/B4: 7.08291	Sterimol/L: 16.9546

Surface and Volume Properties
Accessible surface: 611.896	Positive charged surface: 463.274	Negative charged surface: 148.622	Volume: 348.25
Hydrophobic surface: 429.358	Hydrophilic surface: 182.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00295508
ASINEX-ZINC04003443