MMsINC Database Search


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MMsINC code: MMs00801958

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1ccccc1CC(O\N=C(/N)\Cc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C21H20N2O3/c1-25-19-12-5-3-8-17(19)14-21(24)26-23-20(22)13-16-10-6-9-15-7-2-4-11-18(15)16/h2-12H,13-14H2,1H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.063 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.97943	SlogP: 3.44894	Reactive groups: 0

Topological Properties
Globularity: 0.238148	Sterimol/B1: 3.36029	Sterimol/B2: 4.02272	Sterimol/B3: 6.33975
Sterimol/B4: 6.77859	Sterimol/L: 13.2067

Surface and Volume Properties
Accessible surface: 632.305	Positive charged surface: 421.992	Negative charged surface: 204.954	Volume: 341
Hydrophobic surface: 542.022	Hydrophilic surface: 90.283

Pharmacophoric Properties
Hydrogen bond donors: 1	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.