MMsINC Database Search


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MMsINC code: MMs01764785

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccc(cc1)C)c1cc(C)c(cc1)C)cc(cc2)C

InChI:

InChI=1/C27H26N2O2/c1-17-5-9-21(10-6-17)27(31)29(24-11-8-19(3)20(4)14-24)16-23-15-22-13-18(2)7-12-25(22)28-26(23)30/h5-15H,16H2,1-4H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.837 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.7788	SlogP: 5.60278	Reactive groups: 0

Topological Properties
Globularity: 0.124104	Sterimol/B1: 3.60887	Sterimol/B2: 4.26708	Sterimol/B3: 6.80715
Sterimol/B4: 7.41481	Sterimol/L: 15.6948

Surface and Volume Properties
Accessible surface: 685.826	Positive charged surface: 424.912	Negative charged surface: 260.915	Volume: 410.5
Hydrophobic surface: 620.387	Hydrophilic surface: 65.439

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.