MMsINC Database Search


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MMsINC code: MMs03142004

Type: Neutral
Formula: C₂₆H₃₂N₂O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=C(/C(=O)Nc1cc(C)c(cc1)C)\C#N)C(C)(C)C

InChI:

InChI=1/C26H32N2O2/c1-16-9-10-20(11-17(16)2)28-24(30)19(15-27)12-18-13-21(25(3,4)5)23(29)22(14-18)26(6,7)8/h9-14,29H,1-8H3,(H,28,30)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.472 kcal/mol

Physical Properties
Molecular Weight: 404.554 g/mol	logS: -8.2458	SlogP: 6.14972	Reactive groups: 0

Topological Properties
Globularity: 0.0332629	Sterimol/B1: 3.43404	Sterimol/B2: 3.99142	Sterimol/B3: 6.02187
Sterimol/B4: 6.04051	Sterimol/L: 18.6561

Surface and Volume Properties
Accessible surface: 710.927	Positive charged surface: 438.267	Negative charged surface: 272.66	Volume: 424.375
Hydrophobic surface: 519.538	Hydrophilic surface: 191.389

Pharmacophoric Properties
Hydrogen bond donors: 2	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.