MMsINC Database Search


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MMsINC code: MMs00818323

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1C[NH+]1CCN(CC1)c1cc(ccc1C)C

InChI:

InChI=1/C19H23N3O2/c1-15-7-8-16(2)19(13-15)21-11-9-20(10-12-21)14-17-5-3-4-6-18(17)22(23)24/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.236 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.52715	SlogP: 2.38314	Reactive groups: 0

Topological Properties
Globularity: 0.100691	Sterimol/B1: 2.29527	Sterimol/B2: 4.07672	Sterimol/B3: 4.85469
Sterimol/B4: 7.33193	Sterimol/L: 16.3694

Surface and Volume Properties
Accessible surface: 579.22	Positive charged surface: 366.031	Negative charged surface: 213.188	Volume: 331.125
Hydrophobic surface: 494.868	Hydrophilic surface: 84.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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:

MMs00818322
CHEMBRIDGE-ZINC04980996