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MMsINC code: MMs00641676

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

O1c2c(OCC1COCC(O)CN1CCN(CC1)Cc1ccccc1)cccc2

InChI:

InChI=1/C23H30N2O4/c26-20(16-27-17-21-18-28-22-8-4-5-9-23(22)29-21)15-25-12-10-24(11-13-25)14-19-6-2-1-3-7-19/h1-9,20-21,26H,10-18H2/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.786 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -3.2871	SlogP: 2.2881	Reactive groups: 0

Topological Properties
Globularity: 0.0352741	Sterimol/B1: 3.17001	Sterimol/B2: 4.17042	Sterimol/B3: 4.76861
Sterimol/B4: 5.42227	Sterimol/L: 23.2945

Surface and Volume Properties
Accessible surface: 735.815	Positive charged surface: 538.84	Negative charged surface: 196.975	Volume: 397.75
Hydrophobic surface: 665.141	Hydrophilic surface: 70.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00641677
CHEMBRIDGE-ZINC00711291