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MMsINC code: MMs02848573

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C(=O)c1ccccc1)C1(CCCN(C1)C)C(=O)c1ccccc1

InChI:

InChI=1/C20H21NO3/c1-21-14-8-13-20(15-21,18(22)16-9-4-2-5-10-16)24-19(23)17-11-6-3-7-12-17/h2-7,9-12H,8,13-15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.987 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.31613	SlogP: 3.1907	Reactive groups: 0

Topological Properties
Globularity: 0.206498	Sterimol/B1: 2.39958	Sterimol/B2: 2.47202	Sterimol/B3: 5.12775
Sterimol/B4: 8.73564	Sterimol/L: 14.0018

Surface and Volume Properties
Accessible surface: 561.662	Positive charged surface: 367.287	Negative charged surface: 194.375	Volume: 321.375
Hydrophobic surface: 533.891	Hydrophilic surface: 27.771

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02848574
PUBCHEM-ZINC02010154