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MMsINC code: MMs03089311

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1C(C(OCC)=O)C(N=C1Cc1cc(n(c1C)-c1ccccc1)C)=C

InChI:

InChI=1/C21H22N2O3/c1-5-26-21(25)19-14(3)22-18(20(19)24)12-16-11-13(2)23(15(16)4)17-9-7-6-8-10-17/h6-11,19H,3,5,12H2,1-2,4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6802 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.16773	SlogP: 3.35331	Reactive groups: 1

Topological Properties
Globularity: 0.105881	Sterimol/B1: 2.9719	Sterimol/B2: 3.53268	Sterimol/B3: 5.38895
Sterimol/B4: 6.87378	Sterimol/L: 18.2046

Surface and Volume Properties
Accessible surface: 642.265	Positive charged surface: 402.845	Negative charged surface: 239.421	Volume: 351.375
Hydrophobic surface: 508.302	Hydrophilic surface: 133.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03089312
PUBCHEM-ZINC04094651