MMsINC Database Search


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MMsINC code: MMs00613641

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C(N)c1ccc(NC(=O)\C=C\c2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C19H20N2O2/c1-13(2)15-6-3-14(4-7-15)5-12-18(22)21-17-10-8-16(9-11-17)19(20)23/h3-13H,1-2H3,(H2,20,23)(H,21,22)/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1855 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -5.61717	SlogP: 3.5608	Reactive groups: 0

Topological Properties
Globularity: 0.01995	Sterimol/B1: 2.13319	Sterimol/B2: 4.06622	Sterimol/B3: 4.34146
Sterimol/B4: 4.87943	Sterimol/L: 20.1618

Surface and Volume Properties
Accessible surface: 596.338	Positive charged surface: 347.056	Negative charged surface: 249.282	Volume: 311
Hydrophobic surface: 408.666	Hydrophilic surface: 187.672

Pharmacophoric Properties
Hydrogen bond donors: 2	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.