MMsINC Database Search


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MMsINC code: MMs02788217

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C1N(C(=O)C(Nc2cc(ccc2)C)=C1)c1cc(ccc1)C

InChI:

InChI=1/C26H26N2O3/c1-17-7-5-9-20(13-17)27-22-16-23(19-11-12-24(30-3)25(15-19)31-4)28(26(22)29)21-10-6-8-18(2)14-21/h5-16,23,27H,1-4H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.781 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -6.60849	SlogP: 5.50004	Reactive groups: 0

Topological Properties
Globularity: 0.144713	Sterimol/B1: 3.01309	Sterimol/B2: 4.01946	Sterimol/B3: 5.45795
Sterimol/B4: 9.60039	Sterimol/L: 17.8835

Surface and Volume Properties
Accessible surface: 727.506	Positive charged surface: 492.034	Negative charged surface: 235.472	Volume: 411.25
Hydrophobic surface: 662.006	Hydrophilic surface: 65.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.