MMsINC Database Search


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MMsINC code: MMs01154537

Type: Neutral
Formula: C₂₆H₂₈N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCC)\N(Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C26H28N2O3/c1-3-31-26(27-25(29)23-15-10-16-24(19-23)30-2)28(20-22-13-8-5-9-14-22)18-17-21-11-6-4-7-12-21/h4-16,19H,3,17-18,20H2,1-2H3/b27-26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.956 kcal/mol

Physical Properties
Molecular Weight: 416.521 g/mol	logS: -5.95878	SlogP: 5.23917	Reactive groups: 0

Topological Properties
Globularity: 0.262103	Sterimol/B1: 2.23036	Sterimol/B2: 2.43524	Sterimol/B3: 7.92497
Sterimol/B4: 11.6957	Sterimol/L: 17.0517

Surface and Volume Properties
Accessible surface: 738.137	Positive charged surface: 475.963	Negative charged surface: 262.174	Volume: 427.375
Hydrophobic surface: 686.123	Hydrophilic surface: 52.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.