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MMsINC code: MMs03020669

Type: Neutral
Formula: C₂₂H₃₁NO₂

SMILES:

O(C(Cc1ccccc1)Cc1ccccc1)CC(O)CN(CC)CC

InChI:

InChI=1/C22H31NO2/c1-3-23(4-2)17-21(24)18-25-22(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.737 kcal/mol

Physical Properties
Molecular Weight: 341.495 g/mol	logS: -3.74169	SlogP: 3.55964	Reactive groups: 0

Topological Properties
Globularity: 0.170576	Sterimol/B1: 2.18757	Sterimol/B2: 3.94051	Sterimol/B3: 6.21438
Sterimol/B4: 8.72141	Sterimol/L: 14.0493

Surface and Volume Properties
Accessible surface: 634.352	Positive charged surface: 428.234	Negative charged surface: 206.117	Volume: 372.375
Hydrophobic surface: 564.43	Hydrophilic surface: 69.922

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

MMs03020670
PUBCHEM-ZINC03607744