MMsINC Database Search


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MMsINC code: MMs01965958

Type: Neutral
Formula: C₂₆H₂₅NO₃

SMILES:

O1c2c(cc(CNc3ccc(cc3)C)c(O)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C26H25NO3/c1-16-9-11-21(12-10-16)27-15-20-14-22-17(2)23(13-19-7-5-4-6-8-19)26(29)30-25(22)18(3)24(20)28/h4-12,14,27-28H,13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.524 kcal/mol

Physical Properties
Molecular Weight: 399.49 g/mol	logS: -6.77716	SlogP: 5.82271	Reactive groups: 0

Topological Properties
Globularity: 0.0781707	Sterimol/B1: 3.77169	Sterimol/B2: 3.79209	Sterimol/B3: 4.42091
Sterimol/B4: 8.2054	Sterimol/L: 19.3417

Surface and Volume Properties
Accessible surface: 689.817	Positive charged surface: 417.638	Negative charged surface: 272.179	Volume: 399.5
Hydrophobic surface: 597.143	Hydrophilic surface: 92.674

Pharmacophoric Properties
Hydrogen bond donors: 2	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.