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PUBCHEM-ZINC03607692

MMsINC code: MMs03020634

Type: Ionized
Formula: C₂₃H₃₂NO₂+

SMILES:

O(CC)c1ccc(cc1)C(O)C([NH+]1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C23H31NO2/c1-3-26-22-11-9-21(10-12-22)23(25)18(2)24-15-13-20(14-16-24)17-19-7-5-4-6-8-19/h4-12,18,20,23,25H,3,13-17H2,1-2H3/p+1/t18-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.98 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.514 g/mol	logS: -4.50573	SlogP: 3.14027	Reactive groups: 0

Topological Properties
Globularity: 0.042171	Sterimol/B1: 3.44712	Sterimol/B2: 3.81369	Sterimol/B3: 3.82421
Sterimol/B4: 5.04848	Sterimol/L: 21.7884

Surface and Volume Properties
Accessible surface: 679.962	Positive charged surface: 485.011	Negative charged surface: 194.951	Volume: 384.375
Hydrophobic surface: 594.869	Hydrophilic surface: 85.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03020633
PUBCHEM-ZINC03607692