MMsINC Database Search


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MMsINC code: MMs03698978

Type: Neutral
Formula: C₁₉H₂₁N₄O₃+

SMILES:

O(C)c1cc(ccc1OC)C(NNC(=O)c1[nH]c2[n+](cccc2)c1C)=C

InChI:

InChI=1/C19H20N4O3/c1-12(14-8-9-15(25-3)16(11-14)26-4)21-22-19(24)18-13(2)23-10-6-5-7-17(23)20-18/h5-11,21H,1H2,2-4H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.15 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -4.32307	SlogP: 1.98432	Reactive groups: 1

Topological Properties
Globularity: 0.00393696	Sterimol/B1: 1.969	Sterimol/B2: 2.38181	Sterimol/B3: 2.5118
Sterimol/B4: 7.77712	Sterimol/L: 19.8979

Surface and Volume Properties
Accessible surface: 634.349	Positive charged surface: 441.273	Negative charged surface: 193.076	Volume: 340
Hydrophobic surface: 480.618	Hydrophilic surface: 153.731

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.