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PUBCHEM-ZINC06382507

MMsINC code: MMs03697687

Type: Ionized
Formula: C₂₃H₃₄NO₂+

SMILES:

Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1C[NH+](CC)CC)C

InChI:

InChI=1/C23H33NO2/c1-4-24(5-2)14-16-12-19-15(13-21(16)25)6-7-18-17(19)10-11-23(3)20(18)8-9-22(23)26/h12-13,17-18,20,25H,4-11,14H2,1-3H3/p+1/t17-,18-,20+,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2576 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.53 g/mol	logS: -4.61406	SlogP: 3.50847	Reactive groups: 0

Topological Properties
Globularity: 0.120669	Sterimol/B1: 2.53843	Sterimol/B2: 3.13513	Sterimol/B3: 5.90412
Sterimol/B4: 6.47275	Sterimol/L: 15.7911

Surface and Volume Properties
Accessible surface: 612.533	Positive charged surface: 463.16	Negative charged surface: 149.373	Volume: 377.5
Hydrophobic surface: 483.525	Hydrophilic surface: 129.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03697686
PUBCHEM-ZINC06382507