MMsINC Database Search


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MMsINC code: MMs00352435

Type: Neutral
Formula: C₂₈H₂₆N₂O₂

SMILES:

O(C(=O)CC)c1ccc(cc1)C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc
2

InChI:

InChI=1/C28H26N2O2/c1-4-25(31)32-20-15-13-19(14-16-20)28(26-17(2)29-23-11-7-5-9-21(23)26)27-18(3)30-24-12-8-6-10-22(24)27/h5-16,28-30H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.823 kcal/mol

Physical Properties
Molecular Weight: 422.528 g/mol	logS: -6.59214	SlogP: 6.76164	Reactive groups: 0

Topological Properties
Globularity: 0.249653	Sterimol/B1: 4.22488	Sterimol/B2: 4.80963	Sterimol/B3: 5.89654
Sterimol/B4: 7.13206	Sterimol/L: 15.6396

Surface and Volume Properties
Accessible surface: 675.565	Positive charged surface: 424.291	Negative charged surface: 249.619	Volume: 422.5
Hydrophobic surface: 579.343	Hydrophilic surface: 96.222

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.