MMsINC Database Search


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MMsINC code: MMs00790605

Type: Neutral
Formula: C₂₅H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1\C=C\C(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H20N2O2/c1-29-23-15-12-20(13-16-23)25-21(14-17-24(28)19-8-4-2-5-9-19)18-27(26-25)22-10-6-3-7-11-22/h2-18H,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.832 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -6.56298	SlogP: 5.444	Reactive groups: 1

Topological Properties
Globularity: 0.015179	Sterimol/B1: 2.16229	Sterimol/B2: 2.54468	Sterimol/B3: 3.37793
Sterimol/B4: 13.8216	Sterimol/L: 17.0126

Surface and Volume Properties
Accessible surface: 694.026	Positive charged surface: 366.092	Negative charged surface: 327.934	Volume: 379.75
Hydrophobic surface: 618.037	Hydrophilic surface: 75.989

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.