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MMsINC code: MMs01039377

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(CC)c1ccc(cc1)C(O)(C(CN1CCCC1)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.425 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -4.0149	SlogP: 4.4839	Reactive groups: 0

Topological Properties
Globularity: 0.0994629	Sterimol/B1: 3.62558	Sterimol/B2: 3.97319	Sterimol/B3: 5.16211
Sterimol/B4: 6.25422	Sterimol/L: 16.8815

Surface and Volume Properties
Accessible surface: 612.61	Positive charged surface: 432.529	Negative charged surface: 180.081	Volume: 356.5
Hydrophobic surface: 541.734	Hydrophilic surface: 70.876

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

MMs01039378
CHEMDIV-ZINC06811642