MMsINC Database Search


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MMsINC code: MMs03294082

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(C)c1ccc2c(cccc2)c1\C=N\NC(=O)CCc1ccccc1

InChI:

InChI=1/C21H20N2O2/c1-25-20-13-12-17-9-5-6-10-18(17)19(20)15-22-23-21(24)14-11-16-7-3-2-4-8-16/h2-10,12-13,15H,11,14H2,1H3,(H,23,24)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.919 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.4098	SlogP: 3.93127	Reactive groups: 0

Topological Properties
Globularity: 0.0251554	Sterimol/B1: 2.01043	Sterimol/B2: 3.61464	Sterimol/B3: 3.62342
Sterimol/B4: 9.15052	Sterimol/L: 19.6498

Surface and Volume Properties
Accessible surface: 628.932	Positive charged surface: 394.971	Negative charged surface: 222.89	Volume: 333.75
Hydrophobic surface: 554.942	Hydrophilic surface: 73.99

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.