MMsINC Database Search


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MMsINC code: MMs03861749

Type: Neutral
Formula: C₁₈H₁₉N₂O₃+

SMILES:

O(CC(=O)[N+]=1CCNC=1c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C18H18N2O3/c1-22-15-7-9-16(10-8-15)23-13-17(21)20-12-11-19-18(20)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.416 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -3.92665	SlogP: 1.6631	Reactive groups: 0

Topological Properties
Globularity: 0.026358	Sterimol/B1: 3.03246	Sterimol/B2: 3.07785	Sterimol/B3: 5.06175
Sterimol/B4: 5.45494	Sterimol/L: 17.7561

Surface and Volume Properties
Accessible surface: 574.927	Positive charged surface: 408.51	Negative charged surface: 166.417	Volume: 301.125
Hydrophobic surface: 490.328	Hydrophilic surface: 84.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.