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PUBCHEM-ZINC03995721

MMsINC code: MMs03086470

Type: Ionized
Formula: C₁₉H₂₃N₄O₃+

SMILES:

O(CC(O)C[NH2+]CCNC(=O)Nc1ccccc1)c1ccccc1C#N

InChI:

InChI=1/C19H22N4O3/c20-12-15-6-4-5-9-18(15)26-14-17(24)13-21-10-11-22-19(25)23-16-7-2-1-3-8-16/h1-9,17,21,24H,10-11,13-14H2,(H2,22,23,25)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1684 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -3.16385	SlogP: 0.683084	Reactive groups: 0

Topological Properties
Globularity: 0.0426246	Sterimol/B1: 2.52358	Sterimol/B2: 3.8284	Sterimol/B3: 5.10795
Sterimol/B4: 8.02372	Sterimol/L: 20.6801

Surface and Volume Properties
Accessible surface: 677.238	Positive charged surface: 443.49	Negative charged surface: 233.748	Volume: 352.375
Hydrophobic surface: 488.162	Hydrophilic surface: 189.076

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03086469
PUBCHEM-ZINC03995721