MMsINC Database Search


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MMsINC code: MMs00108663

Type: Ionized
Formula: C₁₉H₂₅N₃O₂+2

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1ccccc1C

InChI:

InChI=1/C19H23N3O2/c1-16-4-2-3-5-18(16)15-21-12-10-20(11-13-21)14-17-6-8-19(9-7-17)22(23)24/h2-9H,10-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.094 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -4.28633	SlogP: 0.91962	Reactive groups: 0

Topological Properties
Globularity: 0.084952	Sterimol/B1: 2.91147	Sterimol/B2: 3.5775	Sterimol/B3: 4.72942
Sterimol/B4: 6.48233	Sterimol/L: 16.879

Surface and Volume Properties
Accessible surface: 597.097	Positive charged surface: 373.144	Negative charged surface: 223.953	Volume: 336.875
Hydrophobic surface: 476.519	Hydrophilic surface: 120.578

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

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:

MMs00108662
ASINEX-ZINC00285273