MMsINC Database Search


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MMsINC code: MMs01169754

Type: Neutral
Formula: C₂₆H₃₂N₂O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C(CC)(C)C)Cc1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C26H32N2O3/c1-4-26(2,3)21-12-13-23-22(16-21)28(24(29)18-31-23)17-19-8-10-20(11-9-19)25(30)27-14-6-5-7-15-27/h8-13,16H,4-7,14-15,17-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.044 kcal/mol

Physical Properties
Molecular Weight: 420.553 g/mol	logS: -6.77719	SlogP: 5.1923	Reactive groups: 0

Topological Properties
Globularity: 0.148803	Sterimol/B1: 2.1685	Sterimol/B2: 3.62134	Sterimol/B3: 5.30585
Sterimol/B4: 10.0882	Sterimol/L: 16.3521

Surface and Volume Properties
Accessible surface: 692.23	Positive charged surface: 477.807	Negative charged surface: 214.423	Volume: 422
Hydrophobic surface: 557.692	Hydrophilic surface: 134.538

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.