MMsINC Database Search


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MMsINC code: MMs00534990

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1OC)\C=N\CCN1Cc2c(cccc2)C1=O

InChI:

InChI=1/C19H20N2O3/c1-23-17-8-7-14(11-18(17)24-2)12-20-9-10-21-13-15-5-3-4-6-16(15)19(21)22/h3-8,11-12H,9-10,13H2,1-2H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.62 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.5434	SlogP: 3.0451	Reactive groups: 0

Topological Properties
Globularity: 0.0168797	Sterimol/B1: 2.17172	Sterimol/B2: 2.94297	Sterimol/B3: 3.36696
Sterimol/B4: 7.48705	Sterimol/L: 19.9207

Surface and Volume Properties
Accessible surface: 624.318	Positive charged surface: 456.788	Negative charged surface: 167.529	Volume: 320
Hydrophobic surface: 542.846	Hydrophilic surface: 81.472

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.