MMsINC Database Search


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MMsINC code: MMs00498224

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O1C(C)(C)C(O)(N(CCc2c3cc(OC)ccc3[nH]c2C)C1=O)C

InChI:

InChI=1/C18H24N2O4/c1-11-13(14-10-12(23-5)6-7-15(14)19-11)8-9-20-16(21)24-17(2,3)18(20,4)22/h6-7,10,19,22H,8-9H2,1-5H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7373 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.20087	SlogP: 2.96669	Reactive groups: 0

Topological Properties
Globularity: 0.0653453	Sterimol/B1: 2.22392	Sterimol/B2: 3.32683	Sterimol/B3: 3.86066
Sterimol/B4: 9.99036	Sterimol/L: 14.9979

Surface and Volume Properties
Accessible surface: 569.036	Positive charged surface: 374.263	Negative charged surface: 189.778	Volume: 322.75
Hydrophobic surface: 403.249	Hydrophilic surface: 165.787

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.