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MMsINC code: MMs02826888

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)C(O)(Cc1ccccc1)c1ccccc1)C1CCN(CC1)C

InChI:

InChI=1/C21H25NO3/c1-22-14-12-19(13-15-22)25-20(23)21(24,18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19,24H,12-16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4893 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.84371	SlogP: 3.06577	Reactive groups: 0

Topological Properties
Globularity: 0.139947	Sterimol/B1: 3.63363	Sterimol/B2: 3.75508	Sterimol/B3: 7.02819
Sterimol/B4: 7.22768	Sterimol/L: 13.5702

Surface and Volume Properties
Accessible surface: 609.448	Positive charged surface: 427.373	Negative charged surface: 182.074	Volume: 344.5
Hydrophobic surface: 579.107	Hydrophilic surface: 30.341

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

MMs02826889
PUBCHEM-ZINC01853100