MMsINC Database Search


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MMsINC code: MMs02637497

Type: Neutral
Formula: C₂₂H₃₅NO₂

SMILES:

O(CC)c1ccc(cc1)C(O)(CCN1CCCCC1)C1CCCCC1

InChI:

InChI=1/C22H35NO2/c1-2-25-21-13-11-20(12-14-21)22(24,19-9-5-3-6-10-19)15-18-23-16-7-4-8-17-23/h11-14,19,24H,2-10,15-18H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3847 kcal/mol

Physical Properties
Molecular Weight: 345.527 g/mol	logS: -4.56167	SlogP: 5.0407	Reactive groups: 0

Topological Properties
Globularity: 0.141281	Sterimol/B1: 2.2813	Sterimol/B2: 3.69027	Sterimol/B3: 4.52378
Sterimol/B4: 12.3499	Sterimol/L: 14.8697

Surface and Volume Properties
Accessible surface: 648.892	Positive charged surface: 508.58	Negative charged surface: 140.313	Volume: 374
Hydrophobic surface: 596.3	Hydrophilic surface: 52.592

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02637498
PUBCHEM-ZINC00184987