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MMsINC code: MMs01584012

Type: Neutral
Formula: C₂₅H₄₁NO₂

SMILES:

O(CC(O)CN1CCC(CC1)Cc1ccccc1)C1CCC(CC1)C(C)(C)C

InChI:

InChI=1/C25H41NO2/c1-25(2,3)22-9-11-24(12-10-22)28-19-23(27)18-26-15-13-21(14-16-26)17-20-7-5-4-6-8-20/h4-8,21-24,27H,9-19H2,1-3H3/t22-,23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.769 kcal/mol

Physical Properties
Molecular Weight: 387.608 g/mol	logS: -5.73208	SlogP: 4.92347	Reactive groups: 0

Topological Properties
Globularity: 0.0393993	Sterimol/B1: 2.83279	Sterimol/B2: 4.64389	Sterimol/B3: 4.7402
Sterimol/B4: 5.84883	Sterimol/L: 21.6602

Surface and Volume Properties
Accessible surface: 737.252	Positive charged surface: 544.539	Negative charged surface: 192.713	Volume: 422.625
Hydrophobic surface: 638.965	Hydrophilic surface: 98.287

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: 0

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Ions/Tautomers related molecules

MMs01584013
ENAMINE-ZINC05073668