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MMsINC code: MMs00083878

Type: Ionized
Formula: C₁₈H₂₅N₄O+

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)C[NH+]1CCCCC1

InChI:

InChI=1/C18H24N4O/c1-21(2)17-12-16(14-8-4-5-9-15(14)19-17)20-18(23)13-22-10-6-3-7-11-22/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3,(H,19,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3375 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -3.04183	SlogP: 1.3081	Reactive groups: 0

Topological Properties
Globularity: 0.0477392	Sterimol/B1: 2.48918	Sterimol/B2: 3.51045	Sterimol/B3: 4.1686
Sterimol/B4: 9.95252	Sterimol/L: 15.8259

Surface and Volume Properties
Accessible surface: 596.074	Positive charged surface: 472.674	Negative charged surface: 118.179	Volume: 324.75
Hydrophobic surface: 531.067	Hydrophilic surface: 65.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00083877
ASINEX-ZINC00171273