MMsINC Database Search


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MMsINC code: MMs02785446

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1cc(OC)ccc1\C=C\1/N=C(N(C/1=O)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C25H22N2O4/c1-29-20-13-10-19(11-14-20)27-24(17-7-5-4-6-8-17)26-22(25(27)28)15-18-9-12-21(30-2)16-23(18)31-3/h4-16H,1-3H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.179 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.37021	SlogP: 4.5469	Reactive groups: 0

Topological Properties
Globularity: 0.0778755	Sterimol/B1: 2.30039	Sterimol/B2: 2.63523	Sterimol/B3: 5.13309
Sterimol/B4: 10.7032	Sterimol/L: 15.8698

Surface and Volume Properties
Accessible surface: 702.961	Positive charged surface: 495.698	Negative charged surface: 207.264	Volume: 398.25
Hydrophobic surface: 644.654	Hydrophilic surface: 58.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.