MMsINC Database Search


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MMsINC code: MMs00366762

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C19H20N2O3/c22-13-7-12-20-19(24)17(14-15-8-3-1-4-9-15)21-18(23)16-10-5-2-6-11-16/h1-6,8-11,14,22H,7,12-13H2,(H,20,24)(H,21,23)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.606 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.04208	SlogP: 1.9561	Reactive groups: 0

Topological Properties
Globularity: 0.0581435	Sterimol/B1: 2.7351	Sterimol/B2: 3.14787	Sterimol/B3: 3.81568
Sterimol/B4: 8.81078	Sterimol/L: 16.0239

Surface and Volume Properties
Accessible surface: 604.214	Positive charged surface: 372.781	Negative charged surface: 231.433	Volume: 319.375
Hydrophobic surface: 489.588	Hydrophilic surface: 114.626

Pharmacophoric Properties
Hydrogen bond donors: 3	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.