MMsINC Database Search


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MMsINC code: MMs02808910

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

Oc1c2c(c3n(Cc4ccc(cc4)C(C)C)c(C)c(c3c1)C(OC)=O)cccc2

InChI:

InChI=1/C25H25NO3/c1-15(2)18-11-9-17(10-12-18)14-26-16(3)23(25(28)29-4)21-13-22(27)19-7-5-6-8-20(19)24(21)26/h5-13,15,27H,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.447 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -7.0521	SlogP: 6.03322	Reactive groups: 0

Topological Properties
Globularity: 0.165643	Sterimol/B1: 2.54464	Sterimol/B2: 4.27913	Sterimol/B3: 6.22552
Sterimol/B4: 9.88972	Sterimol/L: 15.4139

Surface and Volume Properties
Accessible surface: 652.578	Positive charged surface: 401.972	Negative charged surface: 237.993	Volume: 387.875
Hydrophobic surface: 517.317	Hydrophilic surface: 135.261

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.