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MMsINC code: MMs00847992

Type: Ionized
Formula: C₁₈H₂₅N₄O+

SMILES:

O=C(Nc1ccccc1)N(C(C)c1ccncc1)CC[NH+](C)C

InChI:

InChI=1/C18H24N4O/c1-15(16-9-11-19-12-10-16)22(14-13-21(2)3)18(23)20-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,20,23)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6483 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -2.03267	SlogP: 1.9167	Reactive groups: 0

Topological Properties
Globularity: 0.198184	Sterimol/B1: 2.17857	Sterimol/B2: 4.6841	Sterimol/B3: 6.42679
Sterimol/B4: 7.16773	Sterimol/L: 15.9134

Surface and Volume Properties
Accessible surface: 601.825	Positive charged surface: 439.455	Negative charged surface: 162.37	Volume: 334.5
Hydrophobic surface: 485.882	Hydrophilic surface: 115.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00847991
CHEMDIV-ZINC00263871