MMsINC Database Search


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MMsINC code: MMs02219603

Type: Neutral
Formula: C₂₈H₂₆N₂O₂+2

SMILES:

O=C(C[n+]1ccccc1C)c1ccc(cc1)-c1ccc(cc1)C(=O)C[n+]1ccccc1C

InChI:

InChI=1/C28H26N2O2/c1-21-7-3-5-17-29(21)19-27(31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28(32)20-30-18-6-4-8-22(30)2/h3-18H,19-20H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.711 kcal/mol

Physical Properties
Molecular Weight: 422.528 g/mol	logS: -5.8595	SlogP: 4.84404	Reactive groups: 0

Topological Properties
Globularity: 0.0287745	Sterimol/B1: 2.31803	Sterimol/B2: 3.55667	Sterimol/B3: 4.25723
Sterimol/B4: 6.00465	Sterimol/L: 24.8001

Surface and Volume Properties
Accessible surface: 733.436	Positive charged surface: 423.452	Negative charged surface: 299.542	Volume: 428.875
Hydrophobic surface: 646.026	Hydrophilic surface: 87.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.