MMsINC Database Search


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MMsINC code: MMs01955468

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O(c1cc(ccc1C)C(C)C)c1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

InChI=1/C25H24N2O3/c1-15(2)17-13-12-16(3)22(14-17)30-25-18-8-5-6-10-20(18)26-24(27-25)19-9-7-11-21(29-4)23(19)28/h5-15,28H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.056 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.26731	SlogP: 6.23512	Reactive groups: 0

Topological Properties
Globularity: 0.080544	Sterimol/B1: 2.27482	Sterimol/B2: 2.59553	Sterimol/B3: 5.58988
Sterimol/B4: 11.0127	Sterimol/L: 15.6076

Surface and Volume Properties
Accessible surface: 634.731	Positive charged surface: 411.369	Negative charged surface: 212.547	Volume: 392
Hydrophobic surface: 555.514	Hydrophilic surface: 79.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.