MMsINC Database Search


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MMsINC code: MMs00915158

Type: Neutral
Formula: C₂₆H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)C(=C(CC)c1c2c([nH]c1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C26H25NO2/c1-4-22(24-17-27-25-8-6-5-7-23(24)25)26(18-9-13-20(28-2)14-10-18)19-11-15-21(29-3)16-12-19/h5-17,27H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.734 kcal/mol

Physical Properties
Molecular Weight: 383.491 g/mol	logS: -6.95938	SlogP: 6.37149	Reactive groups: 0

Topological Properties
Globularity: 0.200939	Sterimol/B1: 1.969	Sterimol/B2: 3.9743	Sterimol/B3: 7.18173
Sterimol/B4: 8.94249	Sterimol/L: 16.2431

Surface and Volume Properties
Accessible surface: 669.688	Positive charged surface: 461.036	Negative charged surface: 206.504	Volume: 396.125
Hydrophobic surface: 596.036	Hydrophilic surface: 73.652

Pharmacophoric Properties
Hydrogen bond donors: 1	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.