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CHEMDIV-ZINC04568919

MMsINC code: MMs00937921

Type: Ionized
Formula: C₂₂H₃₃N₂O₃+

SMILES:

O(C(=O)C1CC[NH+](CC1)C(C(=O)NC1CCCC1)c1ccc(cc1)C)CC

InChI:

InChI=1/C22H32N2O3/c1-3-27-22(26)18-12-14-24(15-13-18)20(17-10-8-16(2)9-11-17)21(25)23-19-6-4-5-7-19/h8-11,18-20H,3-7,12-15H2,1-2H3,(H,23,25)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.575 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.517 g/mol	logS: -3.87859	SlogP: 2.04842	Reactive groups: 0

Topological Properties
Globularity: 0.0694197	Sterimol/B1: 3.29982	Sterimol/B2: 4.05365	Sterimol/B3: 5.52256
Sterimol/B4: 8.74474	Sterimol/L: 17.1993

Surface and Volume Properties
Accessible surface: 708.732	Positive charged surface: 520.196	Negative charged surface: 188.536	Volume: 392.75
Hydrophobic surface: 619.928	Hydrophilic surface: 88.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00937920
CHEMDIV-ZINC04568919