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PUBCHEM-ZINC04756043

MMsINC code: MMs03166525

Type: Ionized
Formula: C₂₀H₂₈N₃O₃+

SMILES:

O=C1NC(=NC2=C1C[NH+](CC2)CC(O)COCC)Cc1ccccc1C

InChI:

InChI=1/C20H27N3O3/c1-3-26-13-16(24)11-23-9-8-18-17(12-23)20(25)22-19(21-18)10-15-7-5-4-6-14(15)2/h4-7,16,24H,3,8-13H2,1-2H3,(H,21,22,25)/p+1/t16-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.219 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.44985	SlogP: 0.00589	Reactive groups: 0

Topological Properties
Globularity: 0.0530071	Sterimol/B1: 3.57343	Sterimol/B2: 3.73885	Sterimol/B3: 4.6848
Sterimol/B4: 5.78352	Sterimol/L: 20.2839

Surface and Volume Properties
Accessible surface: 665.116	Positive charged surface: 484.72	Negative charged surface: 180.396	Volume: 363
Hydrophobic surface: 525.388	Hydrophilic surface: 139.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03166524
PUBCHEM-ZINC04756043