MMsINC Database Search


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MMsINC code: MMs03020806

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O1C(CN(C(=O)NCC=C)C1=O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-2-13-20-17(22)21-14-19(24-18(21)23,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3034 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.14334	SlogP: 3.5895	Reactive groups: 0

Topological Properties
Globularity: 0.185021	Sterimol/B1: 3.07016	Sterimol/B2: 5.68464	Sterimol/B3: 6.01349
Sterimol/B4: 6.36445	Sterimol/L: 14.4871

Surface and Volume Properties
Accessible surface: 580.48	Positive charged surface: 317.631	Negative charged surface: 262.85	Volume: 311.375
Hydrophobic surface: 425.702	Hydrophilic surface: 154.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.