MMsINC Database Search


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MMsINC code: MMs02565182

Type: Neutral
Formula: C₂₇H₁₉N₂O₂+

SMILES:

O=C(c1ccc(cc1)C(=O)\N=C\1/c2c(C[n+]3c/1cccc3)cccc2)c1ccccc1

InChI:

InChI=1/C27H19N2O2/c30-26(19-8-2-1-3-9-19)20-13-15-21(16-14-20)27(31)28-25-23-11-5-4-10-22(23)18-29-17-7-6-12-24(25)29/h1-17H,18H2/q+1/b28-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.896 kcal/mol

Physical Properties
Molecular Weight: 403.461 g/mol	logS: -6.66728	SlogP: 4.511	Reactive groups: 0

Topological Properties
Globularity: 0.0358184	Sterimol/B1: 2.62389	Sterimol/B2: 4.37741	Sterimol/B3: 4.47707
Sterimol/B4: 7.84176	Sterimol/L: 18.1785

Surface and Volume Properties
Accessible surface: 660.517	Positive charged surface: 368.853	Negative charged surface: 291.664	Volume: 389.75
Hydrophobic surface: 562.834	Hydrophilic surface: 97.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.