MMsINC Database Search


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MMsINC code: MMs02255685

Type: Neutral
Formula: C₁₆H₁₉N₄+

SMILES:

[nH+]1ccccc1N1CCN(\N=C\c2ccccc2)CC1

InChI:

InChI=1/C16H18N4/c1-2-6-15(7-3-1)14-18-20-12-10-19(11-13-20)16-8-4-5-9-17-16/h1-9,14H,10-13H2/p+1/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6567 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -2.15795	SlogP: 1.6568	Reactive groups: 0

Topological Properties
Globularity: 0.0436003	Sterimol/B1: 2.57955	Sterimol/B2: 3.48165	Sterimol/B3: 4.03306
Sterimol/B4: 4.24611	Sterimol/L: 18.2494

Surface and Volume Properties
Accessible surface: 538.549	Positive charged surface: 399.47	Negative charged surface: 139.079	Volume: 280.5
Hydrophobic surface: 472.714	Hydrophilic surface: 65.835

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

MMs02255686
NCID-ZINC01602930