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MMsINC code: MMs02565115

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O1c2c(cc(cc2)CC)/C(=N\c2cc(ccc2)C(O)=O)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C25H21NO4/c1-3-16-7-12-23-21(13-16)22(26-19-6-4-5-18(14-19)25(27)28)15-24(30-23)17-8-10-20(29-2)11-9-17/h4-15H,3H2,1-2H3,(H,27,28)/b26-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.295 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -7.47604	SlogP: 5.51007	Reactive groups: 0

Topological Properties
Globularity: 0.0412989	Sterimol/B1: 2.50517	Sterimol/B2: 4.47871	Sterimol/B3: 5.29567
Sterimol/B4: 9.89268	Sterimol/L: 18.317

Surface and Volume Properties
Accessible surface: 695.084	Positive charged surface: 429.124	Negative charged surface: 265.96	Volume: 381.625
Hydrophobic surface: 554.591	Hydrophilic surface: 140.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02565117
OTAVA-ZINC01892555