MMsINC Database Search


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MMsINC code: MMs01054175

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1cc(N2C=C(c3c(cccc3)C2=O)C(=O)NCc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C25H22N2O4/c1-30-19-12-10-17(11-13-19)15-26-24(28)23-16-27(18-6-5-7-20(14-18)31-2)25(29)22-9-4-3-8-21(22)23/h3-14,16H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.275 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -5.69467	SlogP: 4.2879	Reactive groups: 0

Topological Properties
Globularity: 0.0737083	Sterimol/B1: 2.91778	Sterimol/B2: 4.78201	Sterimol/B3: 5.89558
Sterimol/B4: 9.34615	Sterimol/L: 16.6673

Surface and Volume Properties
Accessible surface: 709.514	Positive charged surface: 458.811	Negative charged surface: 250.703	Volume: 397.75
Hydrophobic surface: 622.75	Hydrophilic surface: 86.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.