MMsINC Database Search


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MMsINC code: MMs00280618

Type: Neutral
Formula: C₁₉H₂₁N₄+

SMILES:

[nH+]1ccccc1N1CCN(CC1)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C19H20N4/c1-15-14-19(21-17-7-3-2-6-16(15)17)23-12-10-22(11-13-23)18-8-4-5-9-20-18/h2-9,14H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.384 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -3.58533	SlogP: 2.68392	Reactive groups: 0

Topological Properties
Globularity: 0.0243862	Sterimol/B1: 2.38814	Sterimol/B2: 3.0263	Sterimol/B3: 3.70806
Sterimol/B4: 7.65664	Sterimol/L: 17.946

Surface and Volume Properties
Accessible surface: 572.864	Positive charged surface: 404.876	Negative charged surface: 162.977	Volume: 315.25
Hydrophobic surface: 487.817	Hydrophilic surface: 85.047

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

MMs00280619
ASINEX-ZINC02900203