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MMsINC code: MMs03335514

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(C)c1cc(ccc1)C1(CCN(C1)CC(O)c1ccccc1)CCC

InChI:

InChI=1/C22H29NO2/c1-3-12-22(19-10-7-11-20(15-19)25-2)13-14-23(17-22)16-21(24)18-8-5-4-6-9-18/h4-11,15,21,24H,3,12-14,16-17H2,1-2H3/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.415 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -4.39092	SlogP: 4.2679	Reactive groups: 0

Topological Properties
Globularity: 0.0869607	Sterimol/B1: 1.99901	Sterimol/B2: 4.1163	Sterimol/B3: 4.13486
Sterimol/B4: 9.14337	Sterimol/L: 18.2901

Surface and Volume Properties
Accessible surface: 635.57	Positive charged surface: 441.759	Negative charged surface: 193.811	Volume: 360.5
Hydrophobic surface: 560.901	Hydrophilic surface: 74.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03335515
PUBCHEM-ZINC05649451