MMsINC Database Search


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MMsINC code: MMs02917143

Type: Neutral
Formula: C₂₈H₂₈N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1c(cccc1C)C(C)C

InChI:

InChI=1/C28H28N2O2/c1-5-32-21-15-13-20(14-16-21)26-17-24(23-10-6-7-12-25(23)29-26)28(31)30-27-19(4)9-8-11-22(27)18(2)3/h6-18H,5H2,1-4H3,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.733 kcal/mol

Physical Properties
Molecular Weight: 424.544 g/mol	logS: -8.06756	SlogP: 6.98462	Reactive groups: 0

Topological Properties
Globularity: 0.117021	Sterimol/B1: 3.02086	Sterimol/B2: 4.9463	Sterimol/B3: 5.54424
Sterimol/B4: 11.1345	Sterimol/L: 18.0396

Surface and Volume Properties
Accessible surface: 735.835	Positive charged surface: 446.929	Negative charged surface: 279.31	Volume: 434
Hydrophobic surface: 636.587	Hydrophilic surface: 99.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.