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MMsINC code: MMs00641981

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

O(CC(O)CN1CCN(CC1)c1ccc(OC)cc1)c1cc(OC)ccc1

InChI:

InChI=1/C21H28N2O4/c1-25-19-8-6-17(7-9-19)23-12-10-22(11-13-23)15-18(24)16-27-21-5-3-4-20(14-21)26-2/h3-9,14,18,24H,10-13,15-16H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.841 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -3.10196	SlogP: 2.2657	Reactive groups: 0

Topological Properties
Globularity: 0.0163938	Sterimol/B1: 2.04122	Sterimol/B2: 3.41901	Sterimol/B3: 3.56243
Sterimol/B4: 6.44374	Sterimol/L: 23.3699

Surface and Volume Properties
Accessible surface: 689.275	Positive charged surface: 520.615	Negative charged surface: 168.66	Volume: 371.125
Hydrophobic surface: 609.413	Hydrophilic surface: 79.862

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00641982
CHEMBRIDGE-ZINC00719706