MMsINC Database Search


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MMsINC code: MMs03359775

Type: Ionized
Formula: C₁₈H₂₀N₄O+2

SMILES:

O=C1c2c3[n+](-c4c1cccc4)c[nH]c3ccc2NCC[NH+](C)C

InChI:

InChI=1/C18H18N4O/c1-21(2)10-9-19-13-7-8-14-17-16(13)18(23)12-5-3-4-6-15(12)22(17)11-20-14/h3-8,11H,9-10H2,1-2H3,(H,19,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9045 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -3.59533	SlogP: 0.5454	Reactive groups: 0

Topological Properties
Globularity: 0.0176893	Sterimol/B1: 2.42371	Sterimol/B2: 3.70372	Sterimol/B3: 5.31939
Sterimol/B4: 6.11712	Sterimol/L: 16.6058

Surface and Volume Properties
Accessible surface: 562.231	Positive charged surface: 435.749	Negative charged surface: 126.482	Volume: 306.75
Hydrophobic surface: 390.796	Hydrophilic surface: 171.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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:

MMs03359772
PUBCHEM-ZINC05723876