MMsINC Database Search


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MMsINC code: MMs02478086

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

Oc1c2[nH]c(cc2c2c(N(CC2)CC(CC)C)c1C(=O)C)C(OCC)=O

InChI:

InChI=1/C20H26N2O4/c1-5-11(3)10-22-8-7-13-14-9-15(20(25)26-6-2)21-17(14)19(24)16(12(4)23)18(13)22/h9,11,21,24H,5-8,10H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.187 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -3.84421	SlogP: 3.66137	Reactive groups: 0

Topological Properties
Globularity: 0.0521887	Sterimol/B1: 2.50377	Sterimol/B2: 2.8534	Sterimol/B3: 5.18589
Sterimol/B4: 7.29214	Sterimol/L: 19.4823

Surface and Volume Properties
Accessible surface: 632.059	Positive charged surface: 432.481	Negative charged surface: 194.327	Volume: 354.625
Hydrophobic surface: 430.099	Hydrophilic surface: 201.96

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.