MMsINC Database Search


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MMsINC code: MMs02581881

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1)C

InChI:

InChI=1/C19H20N2O3/c1-24-13-12-20-19(23)17(14-15-8-4-2-5-9-15)21-18(22)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,20,23)(H,21,22)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.377 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.18549	SlogP: 2.2201	Reactive groups: 0

Topological Properties
Globularity: 0.043021	Sterimol/B1: 2.97831	Sterimol/B2: 3.64552	Sterimol/B3: 4.94655
Sterimol/B4: 7.26652	Sterimol/L: 17.126

Surface and Volume Properties
Accessible surface: 608.358	Positive charged surface: 387.469	Negative charged surface: 220.888	Volume: 322.25
Hydrophobic surface: 540.133	Hydrophilic surface: 68.225

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.