MMsINC Database Search


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MMsINC code: MMs02938558

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O1c2c(C=C(c3ccc(NC(=O)c4cc(cc(c4)C)C)cc3OC)C1=O)cccc2

InChI:

InChI=1/C25H21NO4/c1-15-10-16(2)12-18(11-15)24(27)26-19-8-9-20(23(14-19)29-3)21-13-17-6-4-5-7-22(17)30-25(21)28/h4-14H,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.834 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -7.5167	SlogP: 5.02394	Reactive groups: 0

Topological Properties
Globularity: 0.0319975	Sterimol/B1: 2.24428	Sterimol/B2: 3.12447	Sterimol/B3: 4.06664
Sterimol/B4: 7.79029	Sterimol/L: 20.8995

Surface and Volume Properties
Accessible surface: 692.848	Positive charged surface: 422.662	Negative charged surface: 270.186	Volume: 386.125
Hydrophobic surface: 604.171	Hydrophilic surface: 88.677

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.