MMsINC Database Search


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MMsINC code: MMs00799223

Type: Ionized
Formula: C₁₉H₂₄NO₃+

SMILES:

O1CC[NH+](CC1)CCOc1ccccc1OCc1ccccc1

InChI:

InChI=1/C19H23NO3/c1-2-6-17(7-3-1)16-23-19-9-5-4-8-18(19)22-15-12-20-10-13-21-14-11-20/h1-9H,10-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9333 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -3.41852	SlogP: 1.8259	Reactive groups: 0

Topological Properties
Globularity: 0.352735	Sterimol/B1: 2.95807	Sterimol/B2: 3.66726	Sterimol/B3: 5.16725
Sterimol/B4: 6.53094	Sterimol/L: 13.7597

Surface and Volume Properties
Accessible surface: 522.246	Positive charged surface: 386.951	Negative charged surface: 135.295	Volume: 327.125
Hydrophobic surface: 482.03	Hydrophilic surface: 40.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00799222
CHEMBRIDGE-ZINC04841965