MMsINC Database Search


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MMsINC code: MMs01746541

Type: Neutral
Formula: C₁₉H₂₆NO₄+

SMILES:

O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)C=C(C)C)c2OC

InChI:

InChI=1/C19H26NO4/c1-12(2)8-14(21)10-15-17-13(6-7-20(15,3)4)9-16-18(19(17)22-5)24-11-23-16/h8-9,15H,6-7,10-11H2,1-5H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.276 kcal/mol

Physical Properties
Molecular Weight: 332.42 g/mol	logS: -2.6856	SlogP: 3.11837	Reactive groups: 1

Topological Properties
Globularity: 0.421747	Sterimol/B1: 2.39993	Sterimol/B2: 4.59965	Sterimol/B3: 7.1294
Sterimol/B4: 7.27766	Sterimol/L: 12.8348

Surface and Volume Properties
Accessible surface: 547.804	Positive charged surface: 433.347	Negative charged surface: 114.457	Volume: 325.75
Hydrophobic surface: 460.181	Hydrophilic surface: 87.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.