MMsINC Database Search


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MMsINC code: MMs00771724

Type: Ionized
Formula: C₁₈H₂₃N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)C)cc1NCc1ccccc1

InChI:

InChI=1/C18H22N4O2/c1-20-9-11-21(12-10-20)16-7-8-18(22(23)24)17(13-16)19-14-15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.934 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.68922	SlogP: 1.808	Reactive groups: 0

Topological Properties
Globularity: 0.0649119	Sterimol/B1: 2.27036	Sterimol/B2: 3.18239	Sterimol/B3: 4.28329
Sterimol/B4: 9.04651	Sterimol/L: 17.0475

Surface and Volume Properties
Accessible surface: 604.83	Positive charged surface: 410.785	Negative charged surface: 194.045	Volume: 325.625
Hydrophobic surface: 466.982	Hydrophilic surface: 137.848

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

MMs00771723
CHEMBRIDGE-ZINC04561325