MMsINC Database Search


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MMsINC code: MMs02536418

Type: Ionized
Formula: C₁₉H₂₁N₄O+

SMILES:

O=C1N(c2ccccc2)C(=Nc2c1cccc2)N1CC[NH+](CC1)C

InChI:

InChI=1/C19H20N4O/c1-21-11-13-22(14-12-21)19-20-17-10-6-5-9-16(17)18(24)23(19)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2843 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -3.66689	SlogP: 1.1648	Reactive groups: 0

Topological Properties
Globularity: 0.143181	Sterimol/B1: 2.48339	Sterimol/B2: 3.23441	Sterimol/B3: 4.62909
Sterimol/B4: 9.81675	Sterimol/L: 13.9421

Surface and Volume Properties
Accessible surface: 560.668	Positive charged surface: 402.623	Negative charged surface: 158.045	Volume: 324.625
Hydrophobic surface: 474.361	Hydrophilic surface: 86.307

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02536417
NIH-ZINC05026018