MMsINC Database Search


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MMsINC code: MMs01683152

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(CCOC(=O)c1n(nc(c1)-c1ccccc1)-c1ccccc1)c1ccccc1C

InChI:

InChI=1/C25H22N2O3/c1-19-10-8-9-15-24(19)29-16-17-30-25(28)23-18-22(20-11-4-2-5-12-20)26-27(23)21-13-6-3-7-14-21/h2-15,18H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.915 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.47381	SlogP: 5.08352	Reactive groups: 0

Topological Properties
Globularity: 0.0798324	Sterimol/B1: 2.35817	Sterimol/B2: 4.38259	Sterimol/B3: 5.80865
Sterimol/B4: 7.01442	Sterimol/L: 19.7493

Surface and Volume Properties
Accessible surface: 664.723	Positive charged surface: 386.376	Negative charged surface: 278.347	Volume: 394.25
Hydrophobic surface: 609.073	Hydrophilic surface: 55.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.