MMsINC Database Search


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MMsINC code: MMs00936490

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1c2ccc(nc2N(C=C1C(OCc1ccccc1C)=O)CC)C

InChI:

InChI=1/C20H20N2O3/c1-4-22-11-17(18(23)16-10-9-14(3)21-19(16)22)20(24)25-12-15-8-6-5-7-13(15)2/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3071 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.39191	SlogP: 3.61474	Reactive groups: 1

Topological Properties
Globularity: 0.0157604	Sterimol/B1: 2.0686	Sterimol/B2: 2.23094	Sterimol/B3: 3.58903
Sterimol/B4: 7.95477	Sterimol/L: 17.409

Surface and Volume Properties
Accessible surface: 601.978	Positive charged surface: 374.774	Negative charged surface: 227.204	Volume: 330.75
Hydrophobic surface: 498.568	Hydrophilic surface: 103.41

Pharmacophoric Properties
Hydrogen bond donors: 0	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.