MMsINC Database Search


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MMsINC code: MMs02866502

Type: Neutral
Formula: C₂₆H₂₈N₂O₂

SMILES:

O(CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C26H28N2O2/c1-5-28-23-9-7-6-8-21(23)22-16-19(12-15-24(22)28)27-25(29)17-30-20-13-10-18(11-14-20)26(2,3)4/h6-16H,5,17H2,1-4H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.548 kcal/mol

Physical Properties
Molecular Weight: 400.522 g/mol	logS: -7.80907	SlogP: 6.3958	Reactive groups: 0

Topological Properties
Globularity: 0.0172696	Sterimol/B1: 2.73749	Sterimol/B2: 3.17073	Sterimol/B3: 4.04379
Sterimol/B4: 7.87383	Sterimol/L: 21.4758

Surface and Volume Properties
Accessible surface: 719.622	Positive charged surface: 439.338	Negative charged surface: 270.061	Volume: 411.125
Hydrophobic surface: 590.134	Hydrophilic surface: 129.488

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.