MMsINC Database Search


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MMsINC code: MMs01362236

Type: Tautomer
Formula: C₂₅H₂₀N₂O₂

SMILES:

O(C(=O)\C=C/c1cn(nc1-c1ccc(cc1)C)-c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.221 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -7.02777	SlogP: 5.46652	Reactive groups: 0

Topological Properties
Globularity: 0.0730458	Sterimol/B1: 2.69864	Sterimol/B2: 4.89769	Sterimol/B3: 5.1411
Sterimol/B4: 8.48847	Sterimol/L: 16.9688

Surface and Volume Properties
Accessible surface: 658.908	Positive charged surface: 355.424	Negative charged surface: 303.484	Volume: 378.75
Hydrophobic surface: 616.573	Hydrophilic surface: 42.335

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

search links for this molecule:

Parent related molecule:

MMs01362235
ENAMINE-ZINC03307968