MMsINC Database Search


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MMsINC code: MMs00091113

Type: Neutral
Formula: C₁₉H₂₁N₄+

SMILES:

[NH+]1(CCN(CC1)c1ncccn1)Cc1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9773 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -4.48501	SlogP: 1.8013	Reactive groups: 0

Topological Properties
Globularity: 0.0539913	Sterimol/B1: 2.83564	Sterimol/B2: 3.54808	Sterimol/B3: 4.1719
Sterimol/B4: 5.60337	Sterimol/L: 18.2014

Surface and Volume Properties
Accessible surface: 575.512	Positive charged surface: 422.047	Negative charged surface: 143.488	Volume: 316.5
Hydrophobic surface: 517.048	Hydrophilic surface: 58.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs00091114
ASINEX-ZINC00200268