MMsINC Database Search


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MMsINC code: MMs00756228

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)Cc2ccc(cc2)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.868 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.8819	SlogP: 2.32867	Reactive groups: 0

Topological Properties
Globularity: 0.0437066	Sterimol/B1: 3.26557	Sterimol/B2: 3.66855	Sterimol/B3: 3.99961
Sterimol/B4: 5.03266	Sterimol/L: 20.4915

Surface and Volume Properties
Accessible surface: 608.852	Positive charged surface: 388.59	Negative charged surface: 220.263	Volume: 332.875
Hydrophobic surface: 474.264	Hydrophilic surface: 134.588

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:

MMs00756227
CHEMBRIDGE-ZINC03879720