MMsINC Database Search


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MMsINC code: MMs01080749

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

Oc1c2ncccc2ccc1C(Nc1ccc(cc1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C25H22N2O3/c1-2-30-25(29)19-10-13-20(14-11-19)27-22(17-7-4-3-5-8-17)21-15-12-18-9-6-16-26-23(18)24(21)28/h3-16,22,27-28H,2H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.844 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.65267	SlogP: 5.4141	Reactive groups: 0

Topological Properties
Globularity: 0.120226	Sterimol/B1: 2.74226	Sterimol/B2: 3.50044	Sterimol/B3: 6.1687
Sterimol/B4: 7.17661	Sterimol/L: 20.1388

Surface and Volume Properties
Accessible surface: 696.329	Positive charged surface: 428.489	Negative charged surface: 261.857	Volume: 389.75
Hydrophobic surface: 577.931	Hydrophilic surface: 118.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.