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MMsINC code: MMs01561368

Type: Tautomer
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(CC)c1ccc(N2C(=O)/C(/c3c(cccc3)C2=O)=C\Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C25H22N2O3/c1-3-30-20-13-11-19(12-14-20)27-24(28)22-10-5-4-9-21(22)23(25(27)29)16-26-18-8-6-7-17(2)15-18/h4-16,26H,3H2,1-2H3/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.832 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.48306	SlogP: 5.03372	Reactive groups: 0

Topological Properties
Globularity: 0.0363257	Sterimol/B1: 2.90083	Sterimol/B2: 3.60414	Sterimol/B3: 4.57552
Sterimol/B4: 8.96418	Sterimol/L: 20.7379

Surface and Volume Properties
Accessible surface: 697.765	Positive charged surface: 394.466	Negative charged surface: 303.299	Volume: 387.375
Hydrophobic surface: 602.299	Hydrophilic surface: 95.466

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

search links for this molecule:

Parent related molecule:

MMs01561367
ENAMINE-ZINC04871953