MMsINC Database Search


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MMsINC code: MMs02255260

Type: Neutral
Formula: C₁₄H₁₉N₄+

SMILES:

[NH+](CCN(c1ncccc1)c1ncccc1)(C)C

InChI:

InChI=1/C14H18N4/c1-17(2)11-12-18(13-7-3-5-9-15-13)14-8-4-6-10-16-14/h3-10H,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7735 kcal/mol

Physical Properties
Molecular Weight: 243.334 g/mol	logS: -1.11589	SlogP: 0.7592	Reactive groups: 0

Topological Properties
Globularity: 0.186252	Sterimol/B1: 2.74976	Sterimol/B2: 3.08186	Sterimol/B3: 4.38265
Sterimol/B4: 7.71125	Sterimol/L: 12.6685

Surface and Volume Properties
Accessible surface: 478.685	Positive charged surface: 374.142	Negative charged surface: 104.543	Volume: 259.25
Hydrophobic surface: 421.721	Hydrophilic surface: 56.964

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

MMs02255261
NCID-ZINC01602377