MMsINC Database Search


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MMsINC code: MMs03025184

Type: Ionized
Formula: C₁₉H₂₁N₄O+

SMILES:

O=C1N2c3c(N(C2=Nc2c1cccc2)CCC[NH+](C)C)cccc3

InChI:

InChI=1/C19H20N4O/c1-21(2)12-7-13-22-16-10-5-6-11-17(16)23-18(24)14-8-3-4-9-15(14)20-19(22)23/h3-6,8-11H,7,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.563 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -3.89818	SlogP: 1.6891	Reactive groups: 0

Topological Properties
Globularity: 0.0625799	Sterimol/B1: 2.27874	Sterimol/B2: 4.11325	Sterimol/B3: 4.76836
Sterimol/B4: 9.06047	Sterimol/L: 15.478

Surface and Volume Properties
Accessible surface: 579.153	Positive charged surface: 413.53	Negative charged surface: 165.623	Volume: 322.875
Hydrophobic surface: 472.638	Hydrophilic surface: 106.515

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

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Parent related molecule:

MMs03025183
PUBCHEM-ZINC03623843