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ENAMINE-ZINC03304165

MMsINC code: MMs01360133

Type: Ionized
Formula: C₂₃H₂₈N₃O+

SMILES:

O=C(NCC([NH+](C)C)c1ccccc1)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C23H27N3O/c1-26(2)22(16-8-4-3-5-9-16)15-24-23(27)17-12-13-21-19(14-17)18-10-6-7-11-20(18)25-21/h3-5,8-9,12-14,22,25H,6-7,10-11,15H2,1-2H3,(H,24,27)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3096 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -4.55112	SlogP: 2.75774	Reactive groups: 0

Topological Properties
Globularity: 0.0506934	Sterimol/B1: 2.56616	Sterimol/B2: 3.21685	Sterimol/B3: 5.48109
Sterimol/B4: 5.84712	Sterimol/L: 20.527

Surface and Volume Properties
Accessible surface: 656.687	Positive charged surface: 479.301	Negative charged surface: 172.003	Volume: 379.625
Hydrophobic surface: 548.905	Hydrophilic surface: 107.782

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

MMs01360132
ENAMINE-ZINC03304165