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NCID-ZINC05464810

MMsINC code: MMs02464839

Type: Ionized
Formula: C₂₈H₃₃N₂O₂+

SMILES:

O1CC[NH+](CC1)C(C(N1CCCc2c1cccc2)c1ccccc1)C(O)c1ccccc1

InChI:

InChI=1/C28H32N2O2/c31-28(24-13-5-2-6-14-24)27(29-18-20-32-21-19-29)26(23-11-3-1-4-12-23)30-17-9-15-22-10-7-8-16-25(22)30/h1-8,10-14,16,26-28,31H,9,15,17-21H2/p+1/t26-,27+,28+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.475 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.584 g/mol	logS: -5.19617	SlogP: 3.38877	Reactive groups: 0

Topological Properties
Globularity: 0.250639	Sterimol/B1: 2.54886	Sterimol/B2: 4.05905	Sterimol/B3: 5.33562
Sterimol/B4: 10.9124	Sterimol/L: 15.5525

Surface and Volume Properties
Accessible surface: 678.099	Positive charged surface: 455.587	Negative charged surface: 222.512	Volume: 451.875
Hydrophobic surface: 624.051	Hydrophilic surface: 54.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02464838
NCID-ZINC05464810