MMsINC Database Search


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MMsINC code: MMs01060026

Type: Neutral
Formula: C₂₆H₂₆N₂O

SMILES:

O=C(NCCc1ccccc1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C26H26N2O/c1-19-20(2)28(18-22-11-7-4-8-12-22)25-14-13-23(17-24(19)25)26(29)27-16-15-21-9-5-3-6-10-21/h3-14,17H,15-16,18H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.662 kcal/mol

Physical Properties
Molecular Weight: 382.507 g/mol	logS: -5.78605	SlogP: 5.54531	Reactive groups: 0

Topological Properties
Globularity: 0.042387	Sterimol/B1: 2.31732	Sterimol/B2: 2.66072	Sterimol/B3: 4.87901
Sterimol/B4: 9.63268	Sterimol/L: 20.5564

Surface and Volume Properties
Accessible surface: 699.415	Positive charged surface: 407.281	Negative charged surface: 286.328	Volume: 400.875
Hydrophobic surface: 641.018	Hydrophilic surface: 58.397

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.