MMsINC Database Search


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MMsINC code: MMs03019171

Type: Ionized
Formula: C₁₉H₂₁N₄O+

SMILES:

O(c1ccccc1)c1nc(nc2c1cccc2)N1CC[NH+](CC1)C

InChI:

InChI=1/C19H20N4O/c1-22-11-13-23(14-12-22)19-20-17-10-6-5-9-16(17)18(21-19)24-15-7-3-2-4-8-15/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)=73.8706 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -4.77988	SlogP: 1.7568	Reactive groups: 0

Topological Properties
Globularity: 0.0939067	Sterimol/B1: 2.94098	Sterimol/B2: 4.72043	Sterimol/B3: 6.92943
Sterimol/B4: 7.1244	Sterimol/L: 14.32

Surface and Volume Properties
Accessible surface: 589.009	Positive charged surface: 429.349	Negative charged surface: 154.722	Volume: 325
Hydrophobic surface: 503.993	Hydrophilic surface: 85.016

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:

MMs03019170
PUBCHEM-ZINC03602061