MMsINC Database Search


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MMsINC code: MMs00355241

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(CC)C(=O)/C(/NC(=O)c1ccccc1)=C/c1cc2c3c(n(c2cc1)C)cccc3

InChI:

InChI=1/C25H22N2O3/c1-3-30-25(29)21(26-24(28)18-9-5-4-6-10-18)16-17-13-14-23-20(15-17)19-11-7-8-12-22(19)27(23)2/h4-16H,3H2,1-2H3,(H,26,28)/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.028 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.63625	SlogP: 5.0247	Reactive groups: 0

Topological Properties
Globularity: 0.0891126	Sterimol/B1: 2.0458	Sterimol/B2: 2.47207	Sterimol/B3: 7.25842
Sterimol/B4: 7.45065	Sterimol/L: 19.047

Surface and Volume Properties
Accessible surface: 679.362	Positive charged surface: 400.866	Negative charged surface: 272.098	Volume: 390.25
Hydrophobic surface: 608.718	Hydrophilic surface: 70.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.