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MMsINC code: MMs01362332

Type: Neutral
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)=123.246 kcal/mol

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

Topological Properties
Globularity: 0.0370108	Sterimol/B1: 2.56019	Sterimol/B2: 3.20497	Sterimol/B3: 3.98586
Sterimol/B4: 13.632	Sterimol/L: 19.0136

Surface and Volume Properties
Accessible surface: 718.351	Positive charged surface: 387.998	Negative charged surface: 330.353	Volume: 388.75
Hydrophobic surface: 640.823	Hydrophilic surface: 77.528

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

MMs01362333
ENAMINE-ZINC03308130