MMsINC Database Search


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MMsINC code: MMs02564432

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O1c2c(cc(cc2)C)/C(=N/c2ccc(cc2)C(OCC)=O)/C=C1c1ccccc1

InChI:

InChI=1/C25H21NO3/c1-3-28-25(27)19-10-12-20(13-11-19)26-22-16-24(18-7-5-4-6-8-18)29-23-14-9-17(2)15-21(22)23/h4-16H,3H2,1-2H3/b26-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.409 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -7.64998	SlogP: 5.72602	Reactive groups: 0

Topological Properties
Globularity: 0.0447482	Sterimol/B1: 2.40568	Sterimol/B2: 5.22882	Sterimol/B3: 5.26332
Sterimol/B4: 8.16461	Sterimol/L: 18.4126

Surface and Volume Properties
Accessible surface: 688.209	Positive charged surface: 417.232	Negative charged surface: 270.977	Volume: 381.25
Hydrophobic surface: 617.878	Hydrophilic surface: 70.331

Pharmacophoric Properties
Hydrogen bond donors: 0	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.