MMsINC Database Search


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MMsINC code: MMs01962831

Type: Neutral
Formula: C₂₆H₂₅NO₃

SMILES:

O1c2c(ccc(O)c2CNc2cc(cc(c2)C)C)C(C)=C(Cc2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.681 kcal/mol

Physical Properties
Molecular Weight: 399.49 g/mol	logS: -7.09061	SlogP: 5.82271	Reactive groups: 0

Topological Properties
Globularity: 0.104017	Sterimol/B1: 2.40814	Sterimol/B2: 3.59546	Sterimol/B3: 6.85905
Sterimol/B4: 8.48016	Sterimol/L: 17.9514

Surface and Volume Properties
Accessible surface: 697.508	Positive charged surface: 419.804	Negative charged surface: 277.703	Volume: 399.875
Hydrophobic surface: 596.977	Hydrophilic surface: 100.531

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.