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CHEMDIV-ZINC03958324

MMsINC code: MMs00921743

Type: Ionized
Formula: C₂₁H₂₈N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C(n1cccc1C(=O)c1ccccc1)C

InChI:

InChI=1/C21H27N3O3/c1-17(21(26)22-10-6-11-23-13-15-27-16-14-23)24-12-5-9-19(24)20(25)18-7-3-2-4-8-18/h2-5,7-9,12,17H,6,10-11,13-16H2,1H3,(H,22,26)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5615 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -2.81437	SlogP: 0.797	Reactive groups: 0

Topological Properties
Globularity: 0.0856432	Sterimol/B1: 2.20403	Sterimol/B2: 2.46961	Sterimol/B3: 5.96385
Sterimol/B4: 8.67147	Sterimol/L: 18.5298

Surface and Volume Properties
Accessible surface: 684.423	Positive charged surface: 484.28	Negative charged surface: 200.143	Volume: 378.875
Hydrophobic surface: 561.217	Hydrophilic surface: 123.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00921742
CHEMDIV-ZINC03958324