MMsINC Database Search


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MMsINC code: MMs03251032

Type: Neutral
Formula: C₂₉H₂₀N₂+2

SMILES:

[n+]12c3cc(cc1c1c(c4c2c(c2c3cccc2)c[n+](c4)C)cccc1)-c1ccccc1

InChI:

InChI=1/C29H20N2/c1-30-17-25-21-11-5-7-13-23(21)27-15-20(19-9-3-2-4-10-19)16-28-24-14-8-6-12-22(24)26(18-30)29(25)31(27)28/h2-18H,1H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.712 kcal/mol

Physical Properties
Molecular Weight: 396.493 g/mol	logS: -9.36854	SlogP: 6.3266	Reactive groups: 0

Topological Properties
Globularity: 0.00226099	Sterimol/B1: 2.10241	Sterimol/B2: 2.51312	Sterimol/B3: 7.31356
Sterimol/B4: 7.31415	Sterimol/L: 17.1955

Surface and Volume Properties
Accessible surface: 636.717	Positive charged surface: 342.72	Negative charged surface: 250.662	Volume: 394
Hydrophobic surface: 565.312	Hydrophilic surface: 71.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.