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MMsINC code: MMs03267129

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CCCN(C1)CC=C

InChI:

InChI=1/C22H25NO3/c1-2-15-23-16-9-14-20(17-23)26-21(24)22(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h2-8,10-13,20,25H,1,9,14-17H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.816 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -4.27847	SlogP: 3.4276	Reactive groups: 0

Topological Properties
Globularity: 0.111575	Sterimol/B1: 3.7844	Sterimol/B2: 4.55487	Sterimol/B3: 4.94348
Sterimol/B4: 6.77016	Sterimol/L: 16.8338

Surface and Volume Properties
Accessible surface: 636.979	Positive charged surface: 406.745	Negative charged surface: 230.233	Volume: 356
Hydrophobic surface: 538.238	Hydrophilic surface: 98.741

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

MMs03267130
PUBCHEM-ZINC05426587