MMsINC Database Search


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MMsINC code: MMs03698975

Type: Neutral
Formula: C₁₉H₂₁N₄O+

SMILES:

O=C(NN\C(=C\Cc1ccccc1)\C)c1[nH]c2[n+](cccc2)c1C

InChI:

InChI=1/C19H20N4O/c1-14(11-12-16-8-4-3-5-9-16)21-22-19(24)18-15(2)23-13-7-6-10-17(23)20-18/h3-11,13,21H,12H2,1-2H3,(H,22,24)/p+1/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.998 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -4.30073	SlogP: 2.44269	Reactive groups: 0

Topological Properties
Globularity: 0.0520087	Sterimol/B1: 2.15532	Sterimol/B2: 2.77407	Sterimol/B3: 5.04412
Sterimol/B4: 7.56045	Sterimol/L: 19.019

Surface and Volume Properties
Accessible surface: 605.74	Positive charged surface: 383.926	Negative charged surface: 221.814	Volume: 325.125
Hydrophobic surface: 500.548	Hydrophilic surface: 105.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.