MMsINC Database Search


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MMsINC code: MMs03677837

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

OCC(NC(=O)\C=C/c1ccccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C19H20N2O3/c22-14-17(19(24)20-13-16-9-5-2-6-10-16)21-18(23)12-11-15-7-3-1-4-8-15/h1-12,17,22H,13-14H2,(H,20,24)(H,21,23)/b12-11-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3456 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.77476	SlogP: 1.7597	Reactive groups: 0

Topological Properties
Globularity: 0.0651094	Sterimol/B1: 3.12227	Sterimol/B2: 3.60447	Sterimol/B3: 4.23471
Sterimol/B4: 5.90297	Sterimol/L: 17.6611

Surface and Volume Properties
Accessible surface: 613.067	Positive charged surface: 379.505	Negative charged surface: 233.562	Volume: 321.375
Hydrophobic surface: 503.497	Hydrophilic surface: 109.57

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.