MMsINC Database Search


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MMsINC code: MMs03811561

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O1c2cc(ccc2OC1)Cn1c(CCCC)c(-c2ccc(cc2)C)c(C(=O)N)c1C

InChI:

InChI=1/C25H28N2O3/c1-4-5-6-20-24(19-10-7-16(2)8-11-19)23(25(26)28)17(3)27(20)14-18-9-12-21-22(13-18)30-15-29-21/h7-13H,4-6,14-15H2,1-3H3,(H2,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3867 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -6.45652	SlogP: 5.25681	Reactive groups: 0

Topological Properties
Globularity: 0.260304	Sterimol/B1: 2.51946	Sterimol/B2: 2.53911	Sterimol/B3: 7.62382
Sterimol/B4: 11.0415	Sterimol/L: 16.3515

Surface and Volume Properties
Accessible surface: 697.134	Positive charged surface: 462.971	Negative charged surface: 234.163	Volume: 407.125
Hydrophobic surface: 513.139	Hydrophilic surface: 183.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.