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MMsINC code: MMs01635008

Type: Neutral
Formula: C₁₉H₂₁N₄+

SMILES:

[nH+]1c2c([nH]c1NN=C1CCC(CC1)c1ccccc1)cccc2

InChI:

InChI=1/C19H20N4/c1-2-6-14(7-3-1)15-10-12-16(13-11-15)22-23-19-20-17-8-4-5-9-18(17)21-19/h1-9,15H,10-13H2,(H2,20,21,23)/p+1/b22-16-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1544 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -4.86846	SlogP: 4.1077	Reactive groups: 0

Topological Properties
Globularity: 0.059423	Sterimol/B1: 3.27337	Sterimol/B2: 3.71875	Sterimol/B3: 4.23124
Sterimol/B4: 5.29828	Sterimol/L: 19.3284

Surface and Volume Properties
Accessible surface: 591.29	Positive charged surface: 395.359	Negative charged surface: 195.931	Volume: 314.625
Hydrophobic surface: 485.739	Hydrophilic surface: 105.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01635009
ENAMINE-ZINC05696229