MMsINC Database Search


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MMsINC code: MMs01169504

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

o1cccc1CN(C(=O)c1ccc(OC)cc1)Cc1n(ccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C26H26N2O3/c1-20-7-9-21(10-8-20)17-27-15-3-5-23(27)18-28(19-25-6-4-16-31-25)26(29)22-11-13-24(30-2)14-12-22/h3-16H,17-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.763 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -5.49474	SlogP: 6.08822	Reactive groups: 0

Topological Properties
Globularity: 0.158266	Sterimol/B1: 2.10654	Sterimol/B2: 3.18479	Sterimol/B3: 6.19599
Sterimol/B4: 8.16394	Sterimol/L: 16.9332

Surface and Volume Properties
Accessible surface: 656.32	Positive charged surface: 425.917	Negative charged surface: 230.404	Volume: 415.25
Hydrophobic surface: 578.284	Hydrophilic surface: 78.036

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