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MMsINC code: MMs01181439

Type: Neutral
Formula: C₂₅H₃₀N₂O₄

SMILES:

O1CCN(CC1)CCN(C(=O)C1CCc2c(C1)cccc2)Cc1c2OCOc2ccc1

InChI:

InChI=1/C25H30N2O4/c28-25(21-9-8-19-4-1-2-5-20(19)16-21)27(11-10-26-12-14-29-15-13-26)17-22-6-3-7-23-24(22)31-18-30-23/h1-7,21H,8-18H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.94 kcal/mol

Physical Properties
Molecular Weight: 422.525 g/mol	logS: -3.85443	SlogP: 3.14754	Reactive groups: 0

Topological Properties
Globularity: 0.106817	Sterimol/B1: 2.88353	Sterimol/B2: 3.16236	Sterimol/B3: 4.78047
Sterimol/B4: 9.56573	Sterimol/L: 17.043

Surface and Volume Properties
Accessible surface: 693.407	Positive charged surface: 501.449	Negative charged surface: 191.958	Volume: 415.625
Hydrophobic surface: 610.797	Hydrophilic surface: 82.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs01181440
COMGENEX-ZINC06683276