MMsINC Database Search


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MMsINC code: MMs00779809

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(O\N=C(/N)\Cc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C21H20N2O3/c1-25-18-11-9-15(10-12-18)13-21(24)26-23-20(22)14-17-7-4-6-16-5-2-3-8-19(16)17/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)=132.076 kcal/mol

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

Topological Properties
Globularity: 0.152586	Sterimol/B1: 3.88624	Sterimol/B2: 4.64681	Sterimol/B3: 5.38223
Sterimol/B4: 7.25832	Sterimol/L: 15.1122

Surface and Volume Properties
Accessible surface: 633.072	Positive charged surface: 419.106	Negative charged surface: 208.444	Volume: 341.25
Hydrophobic surface: 532.172	Hydrophilic surface: 100.9

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.