MMsINC Database Search


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MMsINC code: MMs02498575

Type: Ionized
Formula: C₁₈H₂₁N₄O+

SMILES:

O=C(NCCC[NH+](C)C)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C18H20N4O/c1-22(2)12-6-11-19-18(23)13-7-5-10-16-17(13)21-15-9-4-3-8-14(15)20-16/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6254 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -2.72096	SlogP: 1.0474	Reactive groups: 0

Topological Properties
Globularity: 0.054384	Sterimol/B1: 3.50918	Sterimol/B2: 3.78852	Sterimol/B3: 4.73111
Sterimol/B4: 7.54942	Sterimol/L: 15.53

Surface and Volume Properties
Accessible surface: 585.587	Positive charged surface: 420.287	Negative charged surface: 165.3	Volume: 312
Hydrophobic surface: 448.316	Hydrophilic surface: 137.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02498574
NCID-ZINC05808522