MMsINC Database Search


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MMsINC code: MMs03585215

Type: Neutral
Formula: C₂₅H₂₀N₅O+

SMILES:

O=C(Nc1[n+]([nH]c(c1)C)-c1ccccc1)c1cc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C25H19N5O/c1-17-15-24(30(29-17)18-9-3-2-4-10-18)28-25(31)20-16-23(22-13-7-8-14-26-22)27-21-12-6-5-11-19(20)21/h2-16H,1H3,(H,28,29,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.403 kcal/mol

Physical Properties
Molecular Weight: 406.469 g/mol	logS: -5.80342	SlogP: 4.46232	Reactive groups: 0

Topological Properties
Globularity: 0.0202201	Sterimol/B1: 2.70653	Sterimol/B2: 3.38178	Sterimol/B3: 4.46795
Sterimol/B4: 9.65934	Sterimol/L: 16.0095

Surface and Volume Properties
Accessible surface: 676.443	Positive charged surface: 405.335	Negative charged surface: 265.816	Volume: 393.75
Hydrophobic surface: 585.496	Hydrophilic surface: 90.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.