MMsINC Database Search


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MMsINC code: MMs01676871

Type: Neutral
Formula: C₁₉H₂₅N₂O₃+

SMILES:

O(CC)c1ccccc1C[NH+](CC(=O)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C19H24N2O3/c1-4-24-18-8-6-5-7-15(18)13-21(2)14-19(22)20-16-9-11-17(23-3)12-10-16/h5-12H,4,13-14H2,1-3H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3807 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -3.65634	SlogP: 2.0137	Reactive groups: 0

Topological Properties
Globularity: 0.0386223	Sterimol/B1: 2.10395	Sterimol/B2: 2.68432	Sterimol/B3: 4.08359
Sterimol/B4: 8.95939	Sterimol/L: 19.2005

Surface and Volume Properties
Accessible surface: 637.083	Positive charged surface: 460.254	Negative charged surface: 176.829	Volume: 344.5
Hydrophobic surface: 539.63	Hydrophilic surface: 97.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01676872
ENAMINE-ZINC06581205