MMsINC Database Search


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MMsINC code: MMs02275600

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C(=O)C1(NCCc2c1[nH]c1c2cccc1)C(CC=C)C(OC)=O)C

InChI:

InChI=1/C19H22N2O4/c1-4-7-14(17(22)24-2)19(18(23)25-3)16-13(10-11-20-19)12-8-5-6-9-15(12)21-16/h4-6,8-9,14,20-21H,1,7,10-11H2,2-3H3/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8861 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.32994	SlogP: 2.35867	Reactive groups: 0

Topological Properties
Globularity: 0.19861	Sterimol/B1: 3.56906	Sterimol/B2: 4.94773	Sterimol/B3: 5.74459
Sterimol/B4: 6.34943	Sterimol/L: 14.9348

Surface and Volume Properties
Accessible surface: 575.072	Positive charged surface: 397.516	Negative charged surface: 172.444	Volume: 333.75
Hydrophobic surface: 465.602	Hydrophilic surface: 109.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.