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MMsINC code: MMs03699194

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O1C(=O)C(CC1CN(CCO)CC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-2-22(13-14-23)16-19-15-21(20(24)25-19,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,23H,2,13-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.906 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.71827	SlogP: 2.6024	Reactive groups: 0

Topological Properties
Globularity: 0.0894076	Sterimol/B1: 2.99556	Sterimol/B2: 3.75737	Sterimol/B3: 4.11484
Sterimol/B4: 8.72964	Sterimol/L: 14.7221

Surface and Volume Properties
Accessible surface: 603.424	Positive charged surface: 398.789	Negative charged surface: 204.635	Volume: 342.5
Hydrophobic surface: 497.635	Hydrophilic surface: 105.789

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

MMs03699195
PUBCHEM-ZINC06384894