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MMsINC code: MMs02717841

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

O(C(=O)CC1N(CCc2c1[nH]c1c2cccc1)CCC(OCC)=O)CC

InChI:

InChI=1/C20H26N2O4/c1-3-25-18(23)10-12-22-11-9-15-14-7-5-6-8-16(14)21-20(15)17(22)13-19(24)26-4-2/h5-8,17,21H,3-4,9-13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3214 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -3.11762	SlogP: 3.06897	Reactive groups: 1

Topological Properties
Globularity: 0.0918669	Sterimol/B1: 2.51182	Sterimol/B2: 4.17251	Sterimol/B3: 4.88334
Sterimol/B4: 7.93671	Sterimol/L: 18.9473

Surface and Volume Properties
Accessible surface: 654.004	Positive charged surface: 464.957	Negative charged surface: 184.017	Volume: 354.25
Hydrophobic surface: 533.154	Hydrophilic surface: 120.85

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02717842
PUBCHEM-ZINC00639834