MMsINC Database Search


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MMsINC code: MMs00823838

Type: Ionized
Formula: C₁₆H₁₉N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(nc1)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C16H18N4O2/c21-20(22)15-6-7-16(17-12-15)19-10-8-18(9-11-19)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4456 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -2.94588	SlogP: 1.1613	Reactive groups: 0

Topological Properties
Globularity: 0.0569212	Sterimol/B1: 2.76406	Sterimol/B2: 3.2508	Sterimol/B3: 4.01977
Sterimol/B4: 5.47984	Sterimol/L: 17.7514

Surface and Volume Properties
Accessible surface: 541.76	Positive charged surface: 349.011	Negative charged surface: 192.749	Volume: 292.625
Hydrophobic surface: 416.565	Hydrophilic surface: 125.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00823837
CHEMBRIDGE-ZINC04996185