MMsINC Database Search


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MMsINC code: MMs01103641

Type: Tautomer
Formula: C₂₅H₁₉NO₄

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)\C(=C\Nc2cc3c(cc2)cccc3)\C(=O)C1(C)C

InChI:

InChI=1/C25H19NO4/c1-25(2)24(28)19(14-26-18-10-7-15-5-3-4-6-17(15)13-18)22-20(30-25)11-8-16-9-12-21(27)29-23(16)22/h3-14,26H,1-2H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.263 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -7.68039	SlogP: 4.9651	Reactive groups: 1

Topological Properties
Globularity: 0.0543141	Sterimol/B1: 2.42404	Sterimol/B2: 2.48854	Sterimol/B3: 4.17133
Sterimol/B4: 9.00886	Sterimol/L: 16.9357

Surface and Volume Properties
Accessible surface: 617.814	Positive charged surface: 336.676	Negative charged surface: 273.103	Volume: 371.125
Hydrophobic surface: 513.868	Hydrophilic surface: 103.946

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: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01103640
CHEMSTAR-ZINC04109212