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MMsINC code: MMs03234765

Type: Neutral
Formula: C₂₅H₂₀N₂O₂

SMILES:

OC(=O)\C=C\c1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H20N2O2/c28-24(29)17-16-23-18-27(19-26-23)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,(H,28,29)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.547 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -5.81495	SlogP: 5.1326	Reactive groups: 0

Topological Properties
Globularity: 0.371119	Sterimol/B1: 2.49969	Sterimol/B2: 3.00862	Sterimol/B3: 8.83
Sterimol/B4: 9.20075	Sterimol/L: 15.2945

Surface and Volume Properties
Accessible surface: 628.49	Positive charged surface: 347.157	Negative charged surface: 281.333	Volume: 372.125
Hydrophobic surface: 510.431	Hydrophilic surface: 118.059

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03234766
PUBCHEM-ZINC05296467