MMsINC Database Search


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MMsINC code: MMs00182644

Type: Neutral
Formula: C₂₂H₁₉N₄O+

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1cc[n+](cc1)Cc1ccccc1

InChI:

InChI=1/C22H18N4O/c27-22(25-24-15-19-14-23-21-9-5-4-8-20(19)21)18-10-12-26(13-11-18)16-17-6-2-1-3-7-17/h1-15,27H,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.502 kcal/mol

Physical Properties
Molecular Weight: 355.421 g/mol	logS: -4.20743	SlogP: 3.534	Reactive groups: 0

Topological Properties
Globularity: 0.0426093	Sterimol/B1: 2.4313	Sterimol/B2: 4.66372	Sterimol/B3: 4.97454
Sterimol/B4: 5.81231	Sterimol/L: 19.6418

Surface and Volume Properties
Accessible surface: 645.975	Positive charged surface: 380.736	Negative charged surface: 259.521	Volume: 353.75
Hydrophobic surface: 491.695	Hydrophilic surface: 154.28

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.