MMsINC Database Search


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MMsINC code: MMs03730167

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)\C=C\c1ccc(OCC)cc1)cc(cc2)C

InChI:

InChI=1/C25H22N2O3/c1-3-29-19-12-9-18(10-13-19)11-15-24(28)26-21-7-5-4-6-20(21)25-27-22-16-17(2)8-14-23(22)30-25/h4-16H,3H2,1-2H3,(H,26,28)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.197 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -8.02787	SlogP: 5.85382	Reactive groups: 0

Topological Properties
Globularity: 0.012987	Sterimol/B1: 2.55376	Sterimol/B2: 3.27807	Sterimol/B3: 5.29638
Sterimol/B4: 9.50061	Sterimol/L: 18.0875

Surface and Volume Properties
Accessible surface: 714.072	Positive charged surface: 420.169	Negative charged surface: 293.904	Volume: 393.75
Hydrophobic surface: 616.248	Hydrophilic surface: 97.824

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.