MMsINC Database Search


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MMsINC code: MMs01362333

Type: Tautomer
Formula: C₂₅H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C25H20N2O3/c1-29-22-15-12-19(13-16-22)25-20(18-27(26-25)21-8-4-2-5-9-21)14-17-24(28)30-23-10-6-3-7-11-23/h2-18H,1H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.283 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -6.60423	SlogP: 5.1667	Reactive groups: 0

Topological Properties
Globularity: 0.0707732	Sterimol/B1: 2.70881	Sterimol/B2: 4.95151	Sterimol/B3: 5.1279
Sterimol/B4: 8.72836	Sterimol/L: 17.3039

Surface and Volume Properties
Accessible surface: 677.24	Positive charged surface: 387.8	Negative charged surface: 289.44	Volume: 387.875
Hydrophobic surface: 625.888	Hydrophilic surface: 51.352

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

search links for this molecule:

Parent related molecule:

MMs01362332
ENAMINE-ZINC03308130